6U6

3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid

Created:	2016-06-24
Last modified:	2016-07-27

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2 entries where 6U6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	0
Bond Count	24
Aromatic Bond Count	10

2D diagram of 6U6

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Chemical Component Summary
Name	3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid
Systematic Name (OpenEye OEToolkits)	3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid
Formula	C₁₀ H₈ Cl N O₂ S
Molecular Weight	241.694
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)CCc1sc2ccc(Cl)cc2n1
SMILES	OpenEye OEToolkits	2.0.5	c1cc2c(cc1Cl)nc(s2)CCC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CCc1sc2ccc(Cl)cc2n1
Canonical SMILES	OpenEye OEToolkits	2.0.5	c1cc2c(cc1Cl)nc(s2)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C10H8ClNO2S/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKey	InChI	1.03	UMBLVHSXXWQLDL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	7131995
ChEMBL	CHEMBL4069423

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