(3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea

C30H25F6N7O2S2 — CID 162491452

About (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea

(3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea (PubChem CID 162491452) has the molecular formula C30H25F6N7O2S2 and a molecular weight of 693.70 g/mol. Its IUPAC name is (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea.

Molecular Properties

• Compound Name: (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea
• PubChem CID: 162491452
• Molecular Formula: C30H25F6N7O2S2
• Molecular Weight: 693.70 g/mol
• Exact Mass: 693.14
• IUPAC Name: (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea
• SMILES: Cc1ccc(C(F)(F)F)c(N2C(=O)CS/C2=N\C(=S)NN(C)C(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C30H25F6N7O2S2/c1-17-4-13-23(29(31,32)33)24(14-17)43-25(44)15-47-28(43)38-27(46)40-41(3)18(2)19-5-7-20(8-6-19)26-37-16-42(39-26)21-9-11-22(12-10-21)45-30(34,35)36/h4-14,16,18H,15H2,1-3H3,(H,40,46)/b38-28-
• InChIKey: UZFNBHIVZYQJLF-AWYAZMPSSA-N
• XLogP: 7.08
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.70
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea?

The IUPAC name of (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea (CID 162491452) is (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea.

What is the SMILES notation for (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea?

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

What is the InChIKey of (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea?

The InChIKey is UZFNBHIVZYQJLF-AWYAZMPSSA-N. The full InChI is InChI=1S/C30H25F6N7O2S2/c1-17-4-13-23(29(31,32)33)24(14-17)43-25(44)15-47-28(43)38-27(46)40-41(3)18(2)19-5-7-20(8-6-19)26-37-16-42(39-26)21-9-11-22(12-10-21)45-30(34,35)36/h4-14,16,18H,15H2,1-3H3,(H,40,46)/b38-28-.

What are the key properties of (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea?

(3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea has a molecular weight of 693.70 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[methyl-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]amino]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea is sourced from PubChem (CID 162491452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).