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

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

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (PubChem CID 123578762) has the molecular formula C31H29F3N6O2S and a molecular weight of 606.67 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

Molecular Properties

Compound Name	1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
PubChem CID	123578762
Molecular Formula	C31H29F3N6O2S
Molecular Weight	606.67 g/mol
Exact Mass	606.20
IUPAC Name	1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
SMILES	Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)NCCc2cccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)c2)c1
InChI	InChI=1S/C31H29F3N6O2S/c1-19(2)25-12-7-20(3)15-26(25)40-27(41)17-43-30(40)37-29(42)35-14-13-21-5-4-6-22(16-21)28-36-18-39(38-28)24-10-8-23(9-11-24)31(32,33)34/h4-12,15-16,18-19H,13-14,17H2,1-3H3,(H,35,42)
InChIKey	PFZFJXZARQHMSK-UHFFFAOYSA-N
XLogP	6.77
TPSA	92.48 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 123578762) is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

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

The canonical SMILES for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)NCCc2cccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)c2)c1.

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

The InChIKey is PFZFJXZARQHMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2S/c1-19(2)25-12-7-20(3)15-26(25)40-27(41)17-43-30(40)37-29(42)35-14-13-21-5-4-6-22(16-21)28-36-18-39(38-28)24-10-8-23(9-11-24)31(32,33)34/h4-12,15-16,18-19H,13-14,17H2,1-3H3,(H,35,42).

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

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea has a molecular weight of 606.67 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 123578762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).