2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid

C12H8N2O4S2 — CID 19772382

IUPAC2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
SMILESN#Cc1ccc2sc(SC(CC(=O)O)C(=O)O)nc2c1
InChIInChI=1S/C12H8N2O4S2/c13-5-6-1-2-8-7(3-6)14-12(19-8)20-9(11(17)18)4-10(15)16/h1-3,9H,4H2,(H,15,16)(H,17,18)
InChIKeyHXEBTMBLINCTSD-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.19
Rot. Bonds5

About 2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid

2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid (PubChem CID 19772382) has the molecular formula C12H8N2O4S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
PubChem CID19772382
Molecular FormulaC12H8N2O4S2
Molecular Weight308.34 g/mol
Exact Mass307.99
IUPAC Name2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
SMILESN#Cc1ccc2sc(SC(CC(=O)O)C(=O)O)nc2c1
InChIInChI=1S/C12H8N2O4S2/c13-5-6-1-2-8-7(3-6)14-12(19-8)20-9(11(17)18)4-10(15)16/h1-3,9H,4H2,(H,15,16)(H,17,18)
InChIKeyHXEBTMBLINCTSD-UHFFFAOYSA-N
XLogP2.19
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 91875370
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 91875376
2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 67822349
2-[(5-cyano-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid
CID 18967059
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 19772384
2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid
CID 18966887
2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 91875383
2-tert-butyl-1,3-benzothiazole-5-carbonitrile
CID 117308454
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid
CID 88708138

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The IUPAC name of 2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid (CID 19772382) is 2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid.
What is the SMILES notation for 2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The canonical SMILES for 2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid is N#Cc1ccc2sc(SC(CC(=O)O)C(=O)O)nc2c1.
What is the InChIKey of 2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The InChIKey is HXEBTMBLINCTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4S2/c13-5-6-1-2-8-7(3-6)14-12(19-8)20-9(11(17)18)4-10(15)16/h1-3,9H,4H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid has a molecular weight of 308.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid is sourced from PubChem (CID 19772382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).