(E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid

C18H14N2O3S — CID 675806

IUPAC(E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
SMILESCc1ccc2nc(-c3ccc(NC(=O)/C=C/C(=O)O)cc3)sc2c1
InChIInChI=1S/C18H14N2O3S/c1-11-2-7-14-15(10-11)24-18(20-14)12-3-5-13(6-4-12)19-16(21)8-9-17(22)23/h2-10H,1H3,(H,19,21)(H,22,23)/b9-8+
InChIKeyHDYOIHVTWSZHQB-CMDGGOBGSA-N
MW338.39 g/mol
LogP3.85
Rot. Bonds4

About (E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid

(E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid (PubChem CID 675806) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is (E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
PubChem CID675806
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name(E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
SMILESCc1ccc2nc(-c3ccc(NC(=O)/C=C/C(=O)O)cc3)sc2c1
InChIInChI=1S/C18H14N2O3S/c1-11-2-7-14-15(10-11)24-18(20-14)12-3-5-13(6-4-12)19-16(21)8-9-17(22)23/h2-10H,1H3,(H,19,21)(H,22,23)/b9-8+
InChIKeyHDYOIHVTWSZHQB-CMDGGOBGSA-N
XLogP3.85
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic 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

2-(4-Aminophenyl)-6-methylbenzothiazole
CID 7087
4-Methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2899851
N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 10422457
Acetamide, N-(4-(2-benzothiazolyl)phenyl)-
CID 233871
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 685913
4'-(6-Methyl-2-benzothiazolyl)acetanilide
CID 790687
2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 941149
5-Ethyl-6-methyl-3-((2-benzothiazolyl)ethyl)-2-pyridinone
CID 453438
1-(dimethylsulfamoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187405
[N-acetyl-4-(1,3-benzothiazol-2-yl)anilino] acetate
CID 395430
2-({2-[4-(1,3-Benzothiazol-2-yl)anilino]-2-oxoethyl}sulfanyl)acetic acid
CID 2738355
3-Iodo-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 44342062

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid (CID 675806) is (E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid is Cc1ccc2nc(-c3ccc(NC(=O)/C=C/C(=O)O)cc3)sc2c1.
What is the InChIKey of (E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is HDYOIHVTWSZHQB-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-11-2-7-14-15(10-11)24-18(20-14)12-3-5-13(6-4-12)19-16(21)8-9-17(22)23/h2-10H,1H3,(H,19,21)(H,22,23)/b9-8+.
What are the key properties of (E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 338.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 675806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).