methyl N-[[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate

C31H28F3N7O3S2 — CID 154036527

About methyl N-[[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate

methyl N-[[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate (PubChem CID 154036527) has the molecular formula C31H28F3N7O3S2 and a molecular weight of 667.74 g/mol. Its IUPAC name is methyl N-[[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
• PubChem CID: 154036527
• Molecular Formula: C31H28F3N7O3S2
• Molecular Weight: 667.74 g/mol
• Exact Mass: 667.16
• IUPAC Name: methyl N-[[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
• SMILES: COC(=O)NC(NC(=S)N=C1SCC(=O)N1c1ccccc1C(C)C)c1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H28F3N7O3S2/c1-18(2)23-6-4-5-7-24(23)41-25(42)16-46-29(41)38-28(45)36-27(37-30(43)44-3)20-10-8-19(9-11-20)26-35-17-40(39-26)22-14-12-21(13-15-22)31(32,33)34/h4-15,17-18,27H,16H2,1-3H3,(H,36,45)(H,37,43)
• InChIKey: IADHTMAFOHKPCA-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 113.74 Ų
• H-Bond Donors: 2
• 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	6.44
H-Bond Donors ≤ 5	2
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 methyl N-[[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate?

The IUPAC name of methyl N-[[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate (CID 154036527) is methyl N-[[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate.

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

The canonical SMILES for methyl N-[[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate is COC(=O)NC(NC(=S)N=C1SCC(=O)N1c1ccccc1C(C)C)c1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.

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

The InChIKey is IADHTMAFOHKPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O3S2/c1-18(2)23-6-4-5-7-24(23)41-25(42)16-46-29(41)38-28(45)36-27(37-30(43)44-3)20-10-8-19(9-11-20)26-35-17-40(39-26)22-14-12-21(13-15-22)31(32,33)34/h4-15,17-18,27H,16H2,1-3H3,(H,36,45)(H,37,43).

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

methyl N-[[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate has a molecular weight of 667.74 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamothioylamino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 154036527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).