methane;1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]urea

C31H32F3N7O3S — CID 157356321

About methane;1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]urea

methane;1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]urea (PubChem CID 157356321) has the molecular formula C31H32F3N7O3S and a molecular weight of 639.70 g/mol. Its IUPAC name is methane;1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: methane;1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]urea
• PubChem CID: 157356321
• Molecular Formula: C31H32F3N7O3S
• Molecular Weight: 639.70 g/mol
• Exact Mass: 639.22
• IUPAC Name: methane;1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]urea
• SMILES: C.Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(CCc3ncn(-c4ccc(OC(F)(F)F)cc4)n3)nc2)c1
• InChI: InChI=1S/C30H28F3N7O3S.CH4/c1-18(2)24-12-4-19(3)14-25(24)40-27(41)16-44-29(40)37-28(42)36-21-6-5-20(34-15-21)7-13-26-35-17-39(38-26)22-8-10-23(11-9-22)43-30(31,32)33;/h4-6,8-12,14-15,17-18H,7,13,16H2,1-3H3,(H,36,42);1H4
• InChIKey: BICVUAIOJVXVRB-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 114.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.70
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]urea?

The IUPAC name of methane;1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]urea (CID 157356321) is methane;1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]urea.

What is the SMILES notation for methane;1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]urea?

The canonical SMILES for methane;1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]urea is C.Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(CCc3ncn(-c4ccc(OC(F)(F)F)cc4)n3)nc2)c1.

What is the InChIKey of methane;1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]urea?

The InChIKey is BICVUAIOJVXVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O3S.CH4/c1-18(2)24-12-4-19(3)14-25(24)40-27(41)16-44-29(40)37-28(42)36-21-6-5-20(34-15-21)7-13-26-35-17-39(38-26)22-8-10-23(11-9-22)43-30(31,32)33;/h4-6,8-12,14-15,17-18H,7,13,16H2,1-3H3,(H,36,42);1H4.

What are the key properties of methane;1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]urea?

methane;1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]urea has a molecular weight of 639.70 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methane;1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]urea is sourced from PubChem (CID 157356321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).