1-[3-(5-methyl-2-propan-2-yloxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]urea

C31H29F3N6O4S — CID 153090627

About 1-[3-(5-methyl-2-propan-2-yloxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]urea

1-[3-(5-methyl-2-propan-2-yloxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]urea (PubChem CID 153090627) has the molecular formula C31H29F3N6O4S and a molecular weight of 638.67 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-yloxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methyl-2-propan-2-yloxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]urea
• PubChem CID: 153090627
• Molecular Formula: C31H29F3N6O4S
• Molecular Weight: 638.67 g/mol
• Exact Mass: 638.19
• IUPAC Name: 1-[3-(5-methyl-2-propan-2-yloxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]urea
• SMILES: Cc1ccc(OC(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(CCc3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C31H29F3N6O4S/c1-19(2)43-26-14-4-20(3)16-25(26)40-28(41)17-45-30(40)37-29(42)36-22-8-5-21(6-9-22)7-15-27-35-18-39(38-27)23-10-12-24(13-11-23)44-31(32,33)34/h4-6,8-14,16,18-19H,7,15,17H2,1-3H3,(H,36,42)
• InChIKey: VPCDTCHOFLXTIB-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.67
LogP ≤ 5	6.71
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 1-[3-(5-methyl-2-propan-2-yloxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]urea?

The IUPAC name of 1-[3-(5-methyl-2-propan-2-yloxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]urea (CID 153090627) is 1-[3-(5-methyl-2-propan-2-yloxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]urea.

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

The canonical SMILES for 1-[3-(5-methyl-2-propan-2-yloxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]urea is Cc1ccc(OC(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(CCc3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is VPCDTCHOFLXTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O4S/c1-19(2)43-26-14-4-20(3)16-25(26)40-28(41)17-45-30(40)37-29(42)36-22-8-5-21(6-9-22)7-15-27-35-18-39(38-27)23-10-12-24(13-11-23)44-31(32,33)34/h4-6,8-14,16,18-19H,7,15,17H2,1-3H3,(H,36,42).

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

1-[3-(5-methyl-2-propan-2-yloxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]urea has a molecular weight of 638.67 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propan-2-yloxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]urea is sourced from PubChem (CID 153090627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).