2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid

C18H12N2O3S2 — CID 135501968

IUPAC2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid
SMILESN#C/C(=C(/O)CSc1ccccc1C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C18H12N2O3S2/c19-9-12(17-20-13-6-2-4-8-16(13)25-17)14(21)10-24-15-7-3-1-5-11(15)18(22)23/h1-8,21H,10H2,(H,22,23)/b14-12-
InChIKeyCLMNLZSEODQMAR-OWBHPGMISA-N
MW368.44 g/mol
LogP4.58
Rot. Bonds5

About 2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid

2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid (PubChem CID 135501968) has the molecular formula C18H12N2O3S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid
PubChem CID135501968
Molecular FormulaC18H12N2O3S2
Molecular Weight368.44 g/mol
Exact Mass368.03
IUPAC Name2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid
SMILESN#C/C(=C(/O)CSc1ccccc1C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C18H12N2O3S2/c19-9-12(17-20-13-6-2-4-8-16(13)25-17)14(21)10-24-15-7-3-1-5-11(15)18(22)23/h1-8,21H,10H2,(H,22,23)/b14-12-
InChIKeyCLMNLZSEODQMAR-OWBHPGMISA-N
XLogP4.58
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid?
The IUPAC name of 2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid (CID 135501968) is 2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid is N#C/C(=C(/O)CSc1ccccc1C(=O)O)c1nc2ccccc2s1.
What is the InChIKey of 2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid?
The InChIKey is CLMNLZSEODQMAR-OWBHPGMISA-N. The full InChI is InChI=1S/C18H12N2O3S2/c19-9-12(17-20-13-6-2-4-8-16(13)25-17)14(21)10-24-15-7-3-1-5-11(15)18(22)23/h1-8,21H,10H2,(H,22,23)/b14-12-.
What are the key properties of 2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid?
2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid has a molecular weight of 368.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid is sourced from PubChem (CID 135501968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).