N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H21Cl2N5OS3 — CID 19720250

About N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19720250) has the molecular formula C23H21Cl2N5OS3 and a molecular weight of 550.56 g/mol. Its IUPAC name is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19720250
• Molecular Formula: C23H21Cl2N5OS3
• Molecular Weight: 550.56 g/mol
• Exact Mass: 549.03
• IUPAC Name: N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1-c1csc(C(C)C)c1
• InChI: InChI=1S/C23H21Cl2N5OS3/c1-4-7-30-21(14-8-19(13(2)3)32-10-14)28-29-23(30)34-12-20(31)27-22-26-18(11-33-22)16-6-5-15(24)9-17(16)25/h4-6,8-11,13H,1,7,12H2,2-3H3,(H,26,27,31)
• InChIKey: FSOLPZDCEQHIGU-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	7.48
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-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19720250) is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1-c1csc(C(C)C)c1.

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

The InChIKey is FSOLPZDCEQHIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5OS3/c1-4-7-30-21(14-8-19(13(2)3)32-10-14)28-29-23(30)34-12-20(31)27-22-26-18(11-33-22)16-6-5-15(24)9-17(16)25/h4-6,8-11,13H,1,7,12H2,2-3H3,(H,26,27,31).

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

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 550.56 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19720250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).