(Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C24H18FN5OS — CID 170911252

IUPAC(Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2nnc(-c3ccccc3)s2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C24H18FN5OS/c1-15-12-18(16(2)30(15)21-10-8-20(25)9-11-21)13-19(14-26)22(31)27-24-29-28-23(32-24)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,27,29,31)/b19-13-
InChIKeyUIWBPBYQKGPSIR-UYRXBGFRSA-N
MW443.51 g/mol
LogP5.30
Rot. Bonds5

About (Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170911252) has the molecular formula C24H18FN5OS and a molecular weight of 443.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID170911252
Molecular FormulaC24H18FN5OS
Molecular Weight443.51 g/mol
Exact Mass443.12
IUPAC Name(Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2nnc(-c3ccccc3)s2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C24H18FN5OS/c1-15-12-18(16(2)30(15)21-10-8-20(25)9-11-21)13-19(14-26)22(31)27-24-29-28-23(32-24)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,27,29,31)/b19-13-
InChIKeyUIWBPBYQKGPSIR-UYRXBGFRSA-N
XLogP5.30
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.30
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

(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170910930
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586
N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3780090
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
2-cyano-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3340106
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1355855
2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 2874115
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911073
2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 5134159
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351473
(E)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126384231

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170911252) is (Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)Nc2nnc(-c3ccccc3)s2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of (Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is UIWBPBYQKGPSIR-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H18FN5OS/c1-15-12-18(16(2)30(15)21-10-8-20(25)9-11-21)13-19(14-26)22(31)27-24-29-28-23(32-24)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,27,29,31)/b19-13-.
What are the key properties of (Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 443.51 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170911252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).