N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H17ClF3N5O2S2 — CID 1187779

About N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1187779) has the molecular formula C22H17ClF3N5O2S2 and a molecular weight of 539.99 g/mol. Its IUPAC name is N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 1187779
• Molecular Formula: C22H17ClF3N5O2S2
• Molecular Weight: 539.99 g/mol
• Exact Mass: 539.05
• IUPAC Name: N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)nnc1-c1ccco1
• InChI: InChI=1S/C22H17ClF3N5O2S2/c1-2-7-31-19(17-4-3-8-33-17)29-30-21(31)34-12-18(32)28-20-27-11-15(35-20)10-13-9-14(22(24,25)26)5-6-16(13)23/h2-6,8-9,11H,1,7,10,12H2,(H,27,28,32)
• InChIKey: OQMBTQSKFKMZIR-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.99
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1187779) is N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)nnc1-c1ccco1.

What is the InChIKey of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is OQMBTQSKFKMZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O2S2/c1-2-7-31-19(17-4-3-8-33-17)29-30-21(31)34-12-18(32)28-20-27-11-15(35-20)10-13-9-14(22(24,25)26)5-6-16(13)23/h2-6,8-9,11H,1,7,10,12H2,(H,27,28,32).

What are the key properties of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 539.99 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1187779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).