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

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

1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea (PubChem CID 123447874) has the molecular formula C34H37F3N6O2S and a molecular weight of 650.77 g/mol. Its IUPAC name is 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea.

Molecular Properties

Compound Name	1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea
PubChem CID	123447874
Molecular Formula	C34H37F3N6O2S
Molecular Weight	650.77 g/mol
Exact Mass	650.27
IUPAC Name	1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea
SMILES	Cc1cccc(N2CCSC2=NC(=O)NC(C)CCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C
InChI	InChI=1S/C34H37F3N6O2S/c1-22(2)30-23(3)7-5-10-29(30)42-19-20-46-33(42)40-32(44)39-24(4)8-6-9-25-11-13-26(14-12-25)31-38-21-43(41-31)27-15-17-28(18-16-27)45-34(35,36)37/h5,7,10-18,21-22,24H,6,8-9,19-20H2,1-4H3,(H,39,44)
InChIKey	GPNNZXQMBNXKSR-UHFFFAOYSA-N
XLogP	8.29
TPSA	84.64 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea (CID 123447874) is 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea.

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

The canonical SMILES for 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea is Cc1cccc(N2CCSC2=NC(=O)NC(C)CCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C.

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

The InChIKey is GPNNZXQMBNXKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O2S/c1-22(2)30-23(3)7-5-10-29(30)42-19-20-46-33(42)40-32(44)39-24(4)8-6-9-25-11-13-26(14-12-25)31-38-21-43(41-31)27-15-17-28(18-16-27)45-34(35,36)37/h5,7,10-18,21-22,24H,6,8-9,19-20H2,1-4H3,(H,39,44).

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

1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea has a molecular weight of 650.77 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea is sourced from PubChem (CID 123447874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).