1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]urea

C30H30ClF3N6O3S — CID 142603470

About 1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]urea

1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]urea (PubChem CID 142603470) has the molecular formula C30H30ClF3N6O3S and a molecular weight of 647.12 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]urea.

Molecular Properties

• Compound Name: 1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]urea
• PubChem CID: 142603470
• Molecular Formula: C30H30ClF3N6O3S
• Molecular Weight: 647.12 g/mol
• Exact Mass: 646.17
• IUPAC Name: 1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]urea
• SMILES: CC(C)c1ccc(Cl)cc1N1CCSC1NC(=O)NOC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H30ClF3N6O3S/c1-18(2)25-13-8-22(31)16-26(25)39-14-15-44-29(39)36-28(41)38-43-19(3)20-4-6-21(7-5-20)27-35-17-40(37-27)23-9-11-24(12-10-23)42-30(32,33)34/h4-13,16-19,29H,14-15H2,1-3H3,(H2,36,38,41)
• InChIKey: NBRMXJWTMNJWPV-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.12
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]urea?

The IUPAC name of 1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]urea (CID 142603470) is 1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]urea.

What is the SMILES notation for 1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]urea?

The canonical SMILES for 1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]urea is CC(C)c1ccc(Cl)cc1N1CCSC1NC(=O)NOC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]urea?

The InChIKey is NBRMXJWTMNJWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N6O3S/c1-18(2)25-13-8-22(31)16-26(25)39-14-15-44-29(39)36-28(41)38-43-19(3)20-4-6-21(7-5-20)27-35-17-40(37-27)23-9-11-24(12-10-23)42-30(32,33)34/h4-13,16-19,29H,14-15H2,1-3H3,(H2,36,38,41).

What are the key properties of 1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]urea?

1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]urea has a molecular weight of 647.12 g/mol, XLogP of 7.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]urea is sourced from PubChem (CID 142603470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).