(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide

C14H11N5OS — CID 2439655

IUPAC(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1c(/C=C(\C#N)C(=O)Nc2nccs2)cc(C#N)n1C
InChIInChI=1S/C14H11N5OS/c1-9-10(6-12(8-16)19(9)2)5-11(7-15)13(20)18-14-17-3-4-21-14/h3-6H,1-2H3,(H,17,18,20)/b11-5+
InChIKeyFGZMKSJNNKQNGE-VZUCSPMQSA-N
MW297.34 g/mol
LogP2.21
Rot. Bonds3

About (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 2439655) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID2439655
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC Name(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1c(/C=C(\C#N)C(=O)Nc2nccs2)cc(C#N)n1C
InChIInChI=1S/C14H11N5OS/c1-9-10(6-12(8-16)19(9)2)5-11(7-15)13(20)18-14-17-3-4-21-14/h3-6H,1-2H3,(H,17,18,20)/b11-5+
InChIKeyFGZMKSJNNKQNGE-VZUCSPMQSA-N
XLogP2.21
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
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

2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2140504
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)thio]-N-1,3-thiazol-2-ylacetamide
CID 972471
2-[(3-cyano-6-methyl-2-pyridinyl)thio]-N-(2-thiazolyl)acetamide
CID 1233014
1-methyl-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide
CID 2999793
2-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3511874
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 8933316
Acetamide, 2-(p-(1-pyrrolyl)phenyl)-N-(2-thiazolyl)-
CID 3069794
US10669234, Example 78
CID 135204741
US10669234, Example 79
CID 135205410
3-((3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl)thio)-N-(thiazol-2-yl)propanamide
CID 16417408
1-(5-cyano-2-pyridinyl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16588058
(2E,5Z)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 177651046

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 2439655) is (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1c(/C=C(\C#N)C(=O)Nc2nccs2)cc(C#N)n1C.
What is the InChIKey of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is FGZMKSJNNKQNGE-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H11N5OS/c1-9-10(6-12(8-16)19(9)2)5-11(7-15)13(20)18-14-17-3-4-21-14/h3-6H,1-2H3,(H,17,18,20)/b11-5+.
What are the key properties of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 297.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2439655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).