1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea

C31H31F3N6O3S — CID 174146271

IUPAC1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea
SMILESCCc1cccc(C)c1N1C(=O)CSC1=NC(=O)NC(C)Cc1ccc(C2N=CN(c3ccc(OC(F)(F)F)cc3)N2)cc1
InChIInChI=1S/C31H31F3N6O3S/c1-4-22-7-5-6-19(2)27(22)40-26(41)17-44-30(40)37-29(42)36-20(3)16-21-8-10-23(11-9-21)28-35-18-39(38-28)24-12-14-25(15-13-24)43-31(32,33)34/h5-15,18,20,28,38H,4,16-17H2,1-3H3,(H,36,42)
InChIKeyWMYFNEPDOUNIQP-UHFFFAOYSA-N
MW624.69 g/mol
LogP6.28
Rot. Bonds8

About 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea

1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea (PubChem CID 174146271) has the molecular formula C31H31F3N6O3S and a molecular weight of 624.69 g/mol. Its IUPAC name is 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea
PubChem CID174146271
Molecular FormulaC31H31F3N6O3S
Molecular Weight624.69 g/mol
Exact Mass624.21
IUPAC Name1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea
SMILESCCc1cccc(C)c1N1C(=O)CSC1=NC(=O)NC(C)Cc1ccc(C2N=CN(c3ccc(OC(F)(F)F)cc3)N2)cc1
InChIInChI=1S/C31H31F3N6O3S/c1-4-22-7-5-6-19(2)27(22)40-26(41)17-44-30(40)37-29(42)36-20(3)16-21-8-10-23(11-9-21)28-35-18-39(38-28)24-12-14-25(15-13-24)43-31(32,33)34/h5-15,18,20,28,38H,4,16-17H2,1-3H3,(H,36,42)
InChIKeyWMYFNEPDOUNIQP-UHFFFAOYSA-N
XLogP6.28
TPSA98.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea?
The IUPAC name of 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea (CID 174146271) is 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea.
What is the SMILES notation for 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea?
The canonical SMILES for 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea is CCc1cccc(C)c1N1C(=O)CSC1=NC(=O)NC(C)Cc1ccc(C2N=CN(c3ccc(OC(F)(F)F)cc3)N2)cc1.
What is the InChIKey of 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea?
The InChIKey is WMYFNEPDOUNIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O3S/c1-4-22-7-5-6-19(2)27(22)40-26(41)17-44-30(40)37-29(42)36-20(3)16-21-8-10-23(11-9-21)28-35-18-39(38-28)24-12-14-25(15-13-24)43-31(32,33)34/h5-15,18,20,28,38H,4,16-17H2,1-3H3,(H,36,42).
What are the key properties of 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea?
1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea has a molecular weight of 624.69 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 174146271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).