N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide

C21H16N2OS2 — CID 1290227

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C=Cc4cccs4)cc3)sc2c1
InChIInChI=1S/C21H16N2OS2/c1-14-4-10-18-19(13-14)26-21(23-18)15-5-7-16(8-6-15)22-20(24)11-9-17-3-2-12-25-17/h2-13H,1H3,(H,22,24)
InChIKeyMJDCZQWTSQZBFE-UHFFFAOYSA-N
MW376.51 g/mol
LogP5.99
Rot. Bonds4

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 1290227) has the molecular formula C21H16N2OS2 and a molecular weight of 376.51 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID1290227
Molecular FormulaC21H16N2OS2
Molecular Weight376.51 g/mol
Exact Mass376.07
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C=Cc4cccs4)cc3)sc2c1
InChIInChI=1S/C21H16N2OS2/c1-14-4-10-18-19(13-14)26-21(23-18)15-5-7-16(8-6-15)22-20(24)11-9-17-3-2-12-25-17/h2-13H,1H3,(H,22,24)
InChIKeyMJDCZQWTSQZBFE-UHFFFAOYSA-N
XLogP5.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.51
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,6-dichlorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
CID 6048381
4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 675805
3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
CID 4522105
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
(E)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108793083
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
N-(3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 922899
(E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 6276234
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 23738093
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2397969

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide (CID 1290227) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide is Cc1ccc2nc(-c3ccc(NC(=O)C=Cc4cccs4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is MJDCZQWTSQZBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS2/c1-14-4-10-18-19(13-14)26-21(23-18)15-5-7-16(8-6-15)22-20(24)11-9-17-3-2-12-25-17/h2-13H,1H3,(H,22,24).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 376.51 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 1290227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).