N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H18BrF2N5O2S2 — CID 19643206

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19643206) has the molecular formula C23H18BrF2N5O2S2 and a molecular weight of 578.46 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19643206
• Molecular Formula: C23H18BrF2N5O2S2
• Molecular Weight: 578.46 g/mol
• Exact Mass: 577.01
• IUPAC Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C23H18BrF2N5O2S2/c1-2-11-31-20(15-5-9-17(10-6-15)33-21(25)26)29-30-23(31)35-13-19(32)28-22-27-18(12-34-22)14-3-7-16(24)8-4-14/h2-10,12,21H,1,11,13H2,(H,27,28,32)
• InChIKey: UKQSGGFQRAGBBZ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.46
LogP ≤ 5	6.35
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-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19643206) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1-c1ccc(OC(F)F)cc1.

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

The InChIKey is UKQSGGFQRAGBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF2N5O2S2/c1-2-11-31-20(15-5-9-17(10-6-15)33-21(25)26)29-30-23(31)35-13-19(32)28-22-27-18(12-34-22)14-3-7-16(24)8-4-14/h2-10,12,21H,1,11,13H2,(H,27,28,32).

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

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 578.46 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19643206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).