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

C15H12N2O3S3 — CID 1220189

IUPAC(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3cccs3)sc2c1
InChIInChI=1S/C15H12N2O3S3/c1-23(19,20)11-5-6-12-13(9-11)22-15(16-12)17-14(18)7-4-10-3-2-8-21-10/h2-9H,1H3,(H,16,17,18)/b7-4+
InChIKeyXJWGOYBOOLSNRS-QPJJXVBHSA-N
MW364.47 g/mol
LogP3.41
Rot. Bonds4

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

(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 1220189) has the molecular formula C15H12N2O3S3 and a molecular weight of 364.47 g/mol. Its IUPAC name is (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID1220189
Molecular FormulaC15H12N2O3S3
Molecular Weight364.47 g/mol
Exact Mass364.00
IUPAC Name(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3cccs3)sc2c1
InChIInChI=1S/C15H12N2O3S3/c1-23(19,20)11-5-6-12-13(9-11)22-15(16-12)17-14(18)7-4-10-3-2-8-21-10/h2-9H,1H3,(H,16,17,18)/b7-4+
InChIKeyXJWGOYBOOLSNRS-QPJJXVBHSA-N
XLogP3.41
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 71962512
(E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2666768
(E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19177921
(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590499
N-benzo[g][1,3]benzothiazol-2-yl-3-thiophen-2-ylprop-2-enamide
CID 5169785
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 3229460
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
(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-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiadiazole-4-carboxamide
CID 17012662

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (CID 1220189) is (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is CS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3cccs3)sc2c1.
What is the InChIKey of (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is XJWGOYBOOLSNRS-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H12N2O3S3/c1-23(19,20)11-5-6-12-13(9-11)22-15(16-12)17-14(18)7-4-10-3-2-8-21-10/h2-9H,1H3,(H,16,17,18)/b7-4+.
What are the key properties of (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 364.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 1220189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).