N-[[[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylacetamide

C31H28F3N7O3S2 — CID 154036509

About N-[[[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylacetamide

N-[[[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylacetamide (PubChem CID 154036509) has the molecular formula C31H28F3N7O3S2 and a molecular weight of 667.74 g/mol. Its IUPAC name is N-[[[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylacetamide
• PubChem CID: 154036509
• Molecular Formula: C31H28F3N7O3S2
• Molecular Weight: 667.74 g/mol
• Exact Mass: 667.16
• IUPAC Name: N-[[[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylacetamide
• SMILES: COc1ccc(N2C(=O)CSC2=NC(=S)NC(c2ccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)cc2)N(C)C(C)=O)c(C)c1
• InChI: InChI=1S/C31H28F3N7O3S2/c1-18-15-24(44-4)13-14-25(18)41-26(43)16-46-30(41)37-29(45)36-28(39(3)19(2)42)21-7-5-20(6-8-21)27-35-17-40(38-27)23-11-9-22(10-12-23)31(32,33)34/h5-15,17,28H,16H2,1-4H3,(H,36,45)
• InChIKey: PXDZHMLSHQEGLE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.74
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylacetamide?

The IUPAC name of N-[[[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylacetamide (CID 154036509) is N-[[[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylacetamide.

What is the SMILES notation for N-[[[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylacetamide?

The canonical SMILES for N-[[[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylacetamide is COc1ccc(N2C(=O)CSC2=NC(=S)NC(c2ccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)cc2)N(C)C(C)=O)c(C)c1.

What is the InChIKey of N-[[[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylacetamide?

The InChIKey is PXDZHMLSHQEGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O3S2/c1-18-15-24(44-4)13-14-25(18)41-26(43)16-46-30(41)37-29(45)36-28(39(3)19(2)42)21-7-5-20(6-8-21)27-35-17-40(38-27)23-11-9-22(10-12-23)31(32,33)34/h5-15,17,28H,16H2,1-4H3,(H,36,45).

What are the key properties of N-[[[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylacetamide?

N-[[[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylacetamide has a molecular weight of 667.74 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 154036509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).