N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

C15H12N2OS3 — CID 71962512

IUPACN-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCSc1ccc2nc(NC(=O)C=Cc3cccs3)sc2c1
InChIInChI=1S/C15H12N2OS3/c1-19-11-4-6-12-13(9-11)21-15(16-12)17-14(18)7-5-10-3-2-8-20-10/h2-9H,1H3,(H,16,17,18)
InChIKeyBKNBIYBADCGIEX-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.73
Rot. Bonds4

About N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 71962512) has the molecular formula C15H12N2OS3 and a molecular weight of 332.48 g/mol. Its IUPAC name is N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID71962512
Molecular FormulaC15H12N2OS3
Molecular Weight332.48 g/mol
Exact Mass332.01
IUPAC NameN-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCSc1ccc2nc(NC(=O)C=Cc3cccs3)sc2c1
InChIInChI=1S/C15H12N2OS3/c1-19-11-4-6-12-13(9-11)21-15(16-12)17-14(18)7-5-10-3-2-8-20-10/h2-9H,1H3,(H,16,17,18)
InChIKeyBKNBIYBADCGIEX-UHFFFAOYSA-N
XLogP4.73
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.73
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

(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 1220189
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615080
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 41340187
N-benzo[g][1,3]benzothiazol-2-yl-3-thiophen-2-ylprop-2-enamide
CID 5169785
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615110
(E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 6025860
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 17374448
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 3493292
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 1290227
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7565106
2-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 41320931
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide
CID 108761712

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (CID 71962512) is N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is CSc1ccc2nc(NC(=O)C=Cc3cccs3)sc2c1.
What is the InChIKey of N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is BKNBIYBADCGIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS3/c1-19-11-4-6-12-13(9-11)21-15(16-12)17-14(18)7-5-10-3-2-8-20-10/h2-9H,1H3,(H,16,17,18).
What are the key properties of N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 332.48 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 71962512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).