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

C24H18ClN5O2S — CID 170915394

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

(Z)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170915394) has the molecular formula C24H18ClN5O2S and a molecular weight of 475.96 g/mol. Its IUPAC name is (Z)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 170915394
• Molecular Formula: C24H18ClN5O2S
• Molecular Weight: 475.96 g/mol
• Exact Mass: 475.09
• IUPAC Name: (Z)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: Cc1ccccc1OCc1nnc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(Cl)cc2)s1
• InChI: InChI=1S/C24H18ClN5O2S/c1-16-5-2-3-7-21(16)32-15-22-28-29-24(33-22)27-23(31)17(14-26)13-20-6-4-12-30(20)19-10-8-18(25)9-11-19/h2-13H,15H2,1H3,(H,27,29,31)/b17-13-
• InChIKey: FWRVXOYZKQJWJO-LGMDPLHJSA-N
• XLogP: 5.42
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.96
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (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) is (Z)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The canonical SMILES for (Z)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is Cc1ccccc1OCc1nnc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(Cl)cc2)s1.

What is the InChIKey of (Z)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The InChIKey is FWRVXOYZKQJWJO-LGMDPLHJSA-N. The full InChI is InChI=1S/C24H18ClN5O2S/c1-16-5-2-3-7-21(16)32-15-22-28-29-24(33-22)27-23(31)17(14-26)13-20-6-4-12-30(20)19-10-8-18(25)9-11-19/h2-13H,15H2,1H3,(H,27,29,31)/b17-13-.

What are the key properties of (Z)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

(Z)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 475.96 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170915394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).