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

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

1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 123954296) has the molecular formula C33H35F3N6O2S and a molecular weight of 636.74 g/mol. Its IUPAC name is 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

Compound Name	1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
PubChem CID	123954296
Molecular Formula	C33H35F3N6O2S
Molecular Weight	636.74 g/mol
Exact Mass	636.25
IUPAC Name	1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
SMILES	Cc1cccc(N2CCSC2=NC(=O)NCC(C)Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C
InChI	InChI=1S/C33H35F3N6O2S/c1-21(2)29-23(4)6-5-7-28(29)41-16-17-45-32(41)39-31(43)37-19-22(3)18-24-8-10-25(11-9-24)30-38-20-42(40-30)26-12-14-27(15-13-26)44-33(34,35)36/h5-15,20-22H,16-19H2,1-4H3,(H,37,43)
InChIKey	WKUQHOWGBXSSTI-UHFFFAOYSA-N
XLogP	7.76
TPSA	84.64 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	7.76
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-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The IUPAC name of 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 123954296) is 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

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

The canonical SMILES for 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is Cc1cccc(N2CCSC2=NC(=O)NCC(C)Cc2ccc(-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-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The InChIKey is WKUQHOWGBXSSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O2S/c1-21(2)29-23(4)6-5-7-28(29)41-16-17-45-32(41)39-31(43)37-19-22(3)18-24-8-10-25(11-9-24)30-38-20-42(40-30)26-12-14-27(15-13-26)44-33(34,35)36/h5-15,20-22H,16-19H2,1-4H3,(H,37,43).

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

1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 636.74 g/mol, XLogP of 7.76, 9 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-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 123954296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).