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

C19H15N2O3S- — CID 7344025

IUPAC(Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate
SMILESC/C(=C/C(=O)[O-])C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C19H16N2O3S/c1-11-3-8-15-16(9-11)25-19(21-15)13-4-6-14(7-5-13)20-18(24)12(2)10-17(22)23/h3-10H,1-2H3,(H,20,24)(H,22,23)/p-1/b12-10-
InChIKeyUYUSYLAFLUQAIS-BENRWUELSA-M
MW351.41 g/mol
LogP2.91
Rot. Bonds4

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

(Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate (PubChem CID 7344025) has the molecular formula C19H15N2O3S- and a molecular weight of 351.41 g/mol. Its IUPAC name is (Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate
PubChem CID7344025
Molecular FormulaC19H15N2O3S-
Molecular Weight351.41 g/mol
Exact Mass351.08
IUPAC Name(Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate
SMILESC/C(=C/C(=O)[O-])C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C19H16N2O3S/c1-11-3-8-15-16(9-11)25-19(21-15)13-4-6-14(7-5-13)20-18(24)12(2)10-17(22)23/h3-10H,1-2H3,(H,20,24)(H,22,23)/p-1/b12-10-
InChIKeyUYUSYLAFLUQAIS-BENRWUELSA-M
XLogP2.91
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide
CID 4126605
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
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
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
4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 675805
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
N'-(2-aminobenzoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108529403
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 1371086
N'-[3-(dimethylamino)phenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108529092
4-acetamido-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 35626405

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate?
The IUPAC name of (Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate (CID 7344025) is (Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate.
What is the SMILES notation for (Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate?
The canonical SMILES for (Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate is C/C(=C/C(=O)[O-])C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of (Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate?
The InChIKey is UYUSYLAFLUQAIS-BENRWUELSA-M. The full InChI is InChI=1S/C19H16N2O3S/c1-11-3-8-15-16(9-11)25-19(21-15)13-4-6-14(7-5-13)20-18(24)12(2)10-17(22)23/h3-10H,1-2H3,(H,20,24)(H,22,23)/p-1/b12-10-.
What are the key properties of (Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate?
(Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate has a molecular weight of 351.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 7344025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).