(1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea

C32H28ClF3N6O3S — CID 118898356

About (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea

(1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea (PubChem CID 118898356) has the molecular formula C32H28ClF3N6O3S and a molecular weight of 669.13 g/mol. Its IUPAC name is (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea
• PubChem CID: 118898356
• Molecular Formula: C32H28ClF3N6O3S
• Molecular Weight: 669.13 g/mol
• Exact Mass: 668.16
• IUPAC Name: (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea
• SMILES: CC(C)c1ccc(Cl)cc1N1C(=O)CS/C1=N\C(=O)NC1CCc2cc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)ccc2C1
• InChI: InChI=1S/C32H28ClF3N6O3S/c1-18(2)26-12-6-22(33)15-27(26)42-28(43)16-46-31(42)39-30(44)38-23-7-5-19-13-21(4-3-20(19)14-23)29-37-17-41(40-29)24-8-10-25(11-9-24)45-32(34,35)36/h3-4,6,8-13,15,17-18,23H,5,7,14,16H2,1-2H3,(H,38,44)/b39-31-
• InChIKey: KPBRJDQXADXRNQ-RZLPTWENSA-N
• XLogP: 7.31
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.13
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea?

The IUPAC name of (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea (CID 118898356) is (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea.

What is the SMILES notation for (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea?

The canonical SMILES for (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea is CC(C)c1ccc(Cl)cc1N1C(=O)CS/C1=N\C(=O)NC1CCc2cc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)ccc2C1.

What is the InChIKey of (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea?

The InChIKey is KPBRJDQXADXRNQ-RZLPTWENSA-N. The full InChI is InChI=1S/C32H28ClF3N6O3S/c1-18(2)26-12-6-22(33)15-27(26)42-28(43)16-46-31(42)39-30(44)38-23-7-5-19-13-21(4-3-20(19)14-23)29-37-17-41(40-29)24-8-10-25(11-9-24)45-32(34,35)36/h3-4,6,8-13,15,17-18,23H,5,7,14,16H2,1-2H3,(H,38,44)/b39-31-.

What are the key properties of (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea?

(1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea has a molecular weight of 669.13 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]urea is sourced from PubChem (CID 118898356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).