[[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamic acid

C31H28F3N7O3S2 — CID 134459043

About [[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamic acid

[[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamic acid (PubChem CID 134459043) has the molecular formula C31H28F3N7O3S2 and a molecular weight of 667.74 g/mol. Its IUPAC name is [[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: [[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamic acid
• PubChem CID: 134459043
• Molecular Formula: C31H28F3N7O3S2
• Molecular Weight: 667.74 g/mol
• Exact Mass: 667.16
• IUPAC Name: [[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamic acid
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=S)NC(NC(=O)O)c2ccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C31H28F3N7O3S2/c1-17(2)23-13-4-18(3)14-24(23)41-25(42)15-46-29(41)38-28(45)36-27(37-30(43)44)20-7-5-19(6-8-20)26-35-16-40(39-26)22-11-9-21(10-12-22)31(32,33)34/h4-14,16-17,27,37H,15H2,1-3H3,(H,36,45)(H,43,44)/b38-29-
• InChIKey: OISSIVDIAZUXGZ-ZDNCSJAVSA-N
• XLogP: 6.66
• TPSA: 124.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.74
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamic acid?

The IUPAC name of [[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamic acid (CID 134459043) is [[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamic acid.

What is the SMILES notation for [[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamic acid?

The canonical SMILES for [[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamic acid is Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=S)NC(NC(=O)O)c2ccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of [[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamic acid?

The InChIKey is OISSIVDIAZUXGZ-ZDNCSJAVSA-N. The full InChI is InChI=1S/C31H28F3N7O3S2/c1-17(2)23-13-4-18(3)14-24(23)41-25(42)15-46-29(41)38-28(45)36-27(37-30(43)44)20-7-5-19(6-8-20)26-35-16-40(39-26)22-11-9-21(10-12-22)31(32,33)34/h4-14,16-17,27,37H,15H2,1-3H3,(H,36,45)(H,43,44)/b38-29-.

What are the key properties of [[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamic acid?

[[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamic acid has a molecular weight of 667.74 g/mol, XLogP of 6.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]amino]-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamic acid is sourced from PubChem (CID 134459043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).