3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C19H16ClN5OS — CID 171333069

IUPAC3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2ccc(Cl)cc2)s1
InChIInChI=1S/C19H16ClN5OS/c1-2-4-17-23-24-19(27-17)22-18(26)13(12-21)11-16-5-3-10-25(16)15-8-6-14(20)7-9-15/h3,5-11H,2,4H2,1H3,(H,22,24,26)
InChIKeyFDZNZHLKUMOJDZ-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.48
Rot. Bonds6

About 3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171333069) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID171333069
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC Name3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2ccc(Cl)cc2)s1
InChIInChI=1S/C19H16ClN5OS/c1-2-4-17-23-24-19(27-17)22-18(26)13(12-21)11-16-5-3-10-25(16)15-8-6-14(20)7-9-15/h3,5-11H,2,4H2,1H3,(H,22,24,26)
InChIKeyFDZNZHLKUMOJDZ-UHFFFAOYSA-N
XLogP4.48
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.48
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-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333067
(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 170915504
(Z)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170915394
2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333112
(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170914833
2-cyano-3-[1-(4-methylphenyl)pyrrol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333163
2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
CID 171333062
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 170915003
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 171333094
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 171333095
(Z)-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[1-(4-methylphenyl)pyrrol-2-yl]prop-2-enamide
CID 170915081
(Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170915033

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171333069) is 3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2ccc(Cl)cc2)s1.
What is the InChIKey of 3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is FDZNZHLKUMOJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-2-4-17-23-24-19(27-17)22-18(26)13(12-21)11-16-5-3-10-25(16)15-8-6-14(20)7-9-15/h3,5-11H,2,4H2,1H3,(H,22,24,26).
What are the key properties of 3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 397.89 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171333069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).