2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid

C12H9NO4S2 — CID 19966573

IUPAC2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)C(=S)c1nc2ccccc2s1
InChIInChI=1S/C12H9NO4S2/c14-9(15)5-6(12(16)17)10(18)11-13-7-3-1-2-4-8(7)19-11/h1-4,6H,5H2,(H,14,15)(H,16,17)
InChIKeyLEXSFKZESQMHJD-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.19
Rot. Bonds5

About 2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid

2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid (PubChem CID 19966573) has the molecular formula C12H9NO4S2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid
PubChem CID19966573
Molecular FormulaC12H9NO4S2
Molecular Weight295.34 g/mol
Exact Mass295.00
IUPAC Name2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)C(=S)c1nc2ccccc2s1
InChIInChI=1S/C12H9NO4S2/c14-9(15)5-6(12(16)17)10(18)11-13-7-3-1-2-4-8(7)19-11/h1-4,6H,5H2,(H,14,15)(H,16,17)
InChIKeyLEXSFKZESQMHJD-UHFFFAOYSA-N
XLogP2.19
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671
2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid
CID 18966887
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
2-[1,3-benzothiazole-2-carbonyl(methyl)amino]acetic acid
CID 110488490
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
CID 107773522
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-bromophenyl)but-3-enoic acid
CID 6187930
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
1,3-benzothiazole-2-carbonyl(methanidyl)azanium
CID 59280493
N-(1-hydroxybutan-2-yl)-1,3-benzothiazole-2-carboxamide
CID 110488503

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid?
The IUPAC name of 2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid (CID 19966573) is 2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid.
What is the SMILES notation for 2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid?
The canonical SMILES for 2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid is O=C(O)CC(C(=O)O)C(=S)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid?
The InChIKey is LEXSFKZESQMHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S2/c14-9(15)5-6(12(16)17)10(18)11-13-7-3-1-2-4-8(7)19-11/h1-4,6H,5H2,(H,14,15)(H,16,17).
What are the key properties of 2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid?
2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid has a molecular weight of 295.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid is sourced from PubChem (CID 19966573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).