ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H19N3O2S — CID 9366221

IUPACethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C(\C#N)c2nc(-c3ccccc3)cs2)c1C
InChIInChI=1S/C21H19N3O2S/c1-4-26-21(25)19-13(2)17(23-14(19)3)10-16(11-22)20-24-18(12-27-20)15-8-6-5-7-9-15/h5-10,12,23H,4H2,1-3H3/b16-10+
InChIKeyKGJNSXFWRQSHET-MHWRWJLKSA-N
MW377.47 g/mol
LogP5.00
Rot. Bonds5

About ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 9366221) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID9366221
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Nameethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C(\C#N)c2nc(-c3ccccc3)cs2)c1C
InChIInChI=1S/C21H19N3O2S/c1-4-26-21(25)19-13(2)17(23-14(19)3)10-16(11-22)20-24-18(12-27-20)15-8-6-5-7-9-15/h5-10,12,23H,4H2,1-3H3/b16-10+
InChIKeyKGJNSXFWRQSHET-MHWRWJLKSA-N
XLogP5.00
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92534718
4-O-ethyl 2-O-methyl 5-[[(Z)-2-cyano-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2041427
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 44614804
diethyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3840046
(Z)-3-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121264
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate
CID 6020079
diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3747311
ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate
CID 3717681
(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110533967
(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52643567

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 9366221) is ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=C(\C#N)c2nc(-c3ccccc3)cs2)c1C.
What is the InChIKey of ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KGJNSXFWRQSHET-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-4-26-21(25)19-13(2)17(23-14(19)3)10-16(11-22)20-24-18(12-27-20)15-8-6-5-7-9-15/h5-10,12,23H,4H2,1-3H3/b16-10+.
What are the key properties of ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9366221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).