(Z)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C22H13ClF3N5OS2 — CID 170915086

About (Z)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(Z)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170915086) has the molecular formula C22H13ClF3N5OS2 and a molecular weight of 519.96 g/mol. Its IUPAC name is (Z)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 170915086
• Molecular Formula: C22H13ClF3N5OS2
• Molecular Weight: 519.96 g/mol
• Exact Mass: 519.02
• IUPAC Name: (Z)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: N#C/C(=C/c1cccn1-c1cc(C(F)(F)F)ccc1Cl)C(=O)Nc1nnc(Cc2cccs2)s1
• InChI: InChI=1S/C22H13ClF3N5OS2/c23-17-6-5-14(22(24,25)26)10-18(17)31-7-1-3-15(31)9-13(12-27)20(32)28-21-30-29-19(34-21)11-16-4-2-8-33-16/h1-10H,11H2,(H,28,30,32)/b13-9-
• InChIKey: NNPJZIGFEBCQBR-LCYFTJDESA-N
• XLogP: 6.20
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.96
LogP ≤ 5	6.20
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-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (Z)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 170915086) is (Z)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The canonical SMILES for (Z)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is N#C/C(=C/c1cccn1-c1cc(C(F)(F)F)ccc1Cl)C(=O)Nc1nnc(Cc2cccs2)s1.

What is the InChIKey of (Z)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The InChIKey is NNPJZIGFEBCQBR-LCYFTJDESA-N. The full InChI is InChI=1S/C22H13ClF3N5OS2/c23-17-6-5-14(22(24,25)26)10-18(17)31-7-1-3-15(31)9-13(12-27)20(32)28-21-30-29-19(34-21)11-16-4-2-8-33-16/h1-10H,11H2,(H,28,30,32)/b13-9-.

What are the key properties of (Z)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

(Z)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 519.96 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170915086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).