(E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C25H22N4O2S — CID 55338777

IUPAC(E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3nc4ccccc4s3)c2C)cc1
InChIInChI=1S/C25H22N4O2S/c1-16-12-18(17(2)29(16)20-8-10-21(31-3)11-9-20)13-19(14-26)25(30)27-15-24-28-22-6-4-5-7-23(22)32-24/h4-13H,15H2,1-3H3,(H,27,30)/b19-13+
InChIKeyIMRBTNADIOUTDG-CPNJWEJPSA-N
MW442.54 g/mol
LogP4.94
Rot. Bonds6

About (E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

(E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 55338777) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID55338777
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3nc4ccccc4s3)c2C)cc1
InChIInChI=1S/C25H22N4O2S/c1-16-12-18(17(2)29(16)20-8-10-21(31-3)11-9-20)13-19(14-26)25(30)27-15-24-28-22-6-4-5-7-23(22)32-24/h4-13H,15H2,1-3H3,(H,27,30)/b19-13+
InChIKeyIMRBTNADIOUTDG-CPNJWEJPSA-N
XLogP4.94
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 34867258
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 55688631
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide
CID 55341721
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide
CID 37481173
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170914281
(E)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1274803
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-oxo-3-(propylamino)propyl]prop-2-enamide
CID 99196253
2-[3-[(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 6113552
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 46597811

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 55338777) is (E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3nc4ccccc4s3)c2C)cc1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is IMRBTNADIOUTDG-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-16-12-18(17(2)29(16)20-8-10-21(31-3)11-9-20)13-19(14-26)25(30)27-15-24-28-22-6-4-5-7-23(22)32-24/h4-13H,15H2,1-3H3,(H,27,30)/b19-13+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 442.54 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 55338777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).