(E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide

C16H12N4O3S2 — CID 56727076

IUPAC(E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)/C(C#N)=C/c3ccc[nH]3)sc2c1
InChIInChI=1S/C16H12N4O3S2/c1-25(22,23)12-4-5-13-14(8-12)24-16(19-13)20-15(21)10(9-17)7-11-3-2-6-18-11/h2-8,18H,1H3,(H,19,20,21)/b10-7+
InChIKeyXTMCDOJPQQAQQP-JXMROGBWSA-N
MW372.43 g/mol
LogP2.57
Rot. Bonds4

About (E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide

(E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide (PubChem CID 56727076) has the molecular formula C16H12N4O3S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide
PubChem CID56727076
Molecular FormulaC16H12N4O3S2
Molecular Weight372.43 g/mol
Exact Mass372.04
IUPAC Name(E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)/C(C#N)=C/c3ccc[nH]3)sc2c1
InChIInChI=1S/C16H12N4O3S2/c1-25(22,23)12-4-5-13-14(8-12)24-16(19-13)20-15(21)10(9-17)7-11-3-2-6-18-11/h2-8,18H,1H3,(H,19,20,21)/b10-7+
InChIKeyXTMCDOJPQQAQQP-JXMROGBWSA-N
XLogP2.57
TPSA115.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 19174174
(4-fluorophenyl) N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate
CID 57422910
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 1273299
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiadiazole-4-carboxamide
CID 17012662
2-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 3145091
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 1220189
2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422705
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 55765139

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide (CID 56727076) is (E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide is CS(=O)(=O)c1ccc2nc(NC(=O)/C(C#N)=C/c3ccc[nH]3)sc2c1.
What is the InChIKey of (E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
The InChIKey is XTMCDOJPQQAQQP-JXMROGBWSA-N. The full InChI is InChI=1S/C16H12N4O3S2/c1-25(22,23)12-4-5-13-14(8-12)24-16(19-13)20-15(21)10(9-17)7-11-3-2-6-18-11/h2-8,18H,1H3,(H,19,20,21)/b10-7+.
What are the key properties of (E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
(E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide has a molecular weight of 372.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide is sourced from PubChem (CID 56727076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).