N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide

C24H25F3N4O4S2 — CID 59749200

About N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide

N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide (PubChem CID 59749200) has the molecular formula C24H25F3N4O4S2 and a molecular weight of 554.62 g/mol. Its IUPAC name is N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide
• PubChem CID: 59749200
• Molecular Formula: C24H25F3N4O4S2
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.13
• IUPAC Name: N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide
• SMILES: COc1cc(NC(=S)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCNC(C)=O)cc(OC)c1
• InChI: InChI=1S/C24H25F3N4O4S2/c1-15(32)28-9-4-10-31-21(16-5-7-18(8-6-16)35-24(25,26)27)14-37-23(31)30-22(36)29-17-11-19(33-2)13-20(12-17)34-3/h5-8,11-14H,4,9-10H2,1-3H3,(H,28,32)(H,29,36)/b30-23-
• InChIKey: SIAAZODOESFRME-WMMMYUQOSA-N
• XLogP: 4.96
• TPSA: 86.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide?

The IUPAC name of N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide (CID 59749200) is N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide.

What is the SMILES notation for N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide?

The canonical SMILES for N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide is COc1cc(NC(=S)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCNC(C)=O)cc(OC)c1.

What is the InChIKey of N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide?

The InChIKey is SIAAZODOESFRME-WMMMYUQOSA-N. The full InChI is InChI=1S/C24H25F3N4O4S2/c1-15(32)28-9-4-10-31-21(16-5-7-18(8-6-16)35-24(25,26)27)14-37-23(31)30-22(36)29-17-11-19(33-2)13-20(12-17)34-3/h5-8,11-14H,4,9-10H2,1-3H3,(H,28,32)(H,29,36)/b30-23-.

What are the key properties of N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide?

N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide has a molecular weight of 554.62 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide is sourced from PubChem (CID 59749200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).