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

C18H14N2O3S — CID 675805

IUPAC4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
SMILESCc1ccc2nc(-c3ccc(NC(=O)C=CC(=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)
InChIKeyHDYOIHVTWSZHQB-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.85
Rot. Bonds4

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

4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid (PubChem CID 675805) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
PubChem CID675805
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
SMILESCc1ccc2nc(-c3ccc(NC(=O)C=CC(=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)
InChIKeyHDYOIHVTWSZHQB-UHFFFAOYSA-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 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

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
(E)-3-(2,6-dichlorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
CID 6048381
3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
CID 4522105
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 1290227
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3514074
(E)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108793083
2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide
CID 4126605
N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108531006
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid (CID 675805) is 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid is Cc1ccc2nc(-c3ccc(NC(=O)C=CC(=O)O)cc3)sc2c1.
What is the InChIKey of 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is HDYOIHVTWSZHQB-UHFFFAOYSA-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).
What are the key properties of 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
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 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 675805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).