1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

C30H23F6N7O2S2 — CID 172936506

IUPAC1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
SMILESCC(C)c1ccc(C(F)(F)F)cc1N1C(=O)CSC1=NC(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C30H23F6N7O2S2/c1-17(2)23-12-7-20(29(31,32)33)13-24(23)43-25(44)15-47-28(43)39-27(46)40-38-14-18-3-5-19(6-4-18)26-37-16-42(41-26)21-8-10-22(11-9-21)45-30(34,35)36/h3-14,16-17H,15H2,1-2H3,(H,40,46)/b38-14+,39-28?
InChIKeyXEPGEUKDQNUVOS-QHJNLHIKSA-N
MW691.68 g/mol
LogP7.32
Rot. Bonds7

About 1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 172936506) has the molecular formula C30H23F6N7O2S2 and a molecular weight of 691.68 g/mol. Its IUPAC name is 1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
PubChem CID172936506
Molecular FormulaC30H23F6N7O2S2
Molecular Weight691.68 g/mol
Exact Mass691.13
IUPAC Name1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
SMILESCC(C)c1ccc(C(F)(F)F)cc1N1C(=O)CSC1=NC(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C30H23F6N7O2S2/c1-17(2)23-12-7-20(29(31,32)33)13-24(23)43-25(44)15-47-28(43)39-27(46)40-38-14-18-3-5-19(6-4-18)26-37-16-42(41-26)21-8-10-22(11-9-21)45-30(34,35)36/h3-14,16-17H,15H2,1-2H3,(H,40,46)/b38-14+,39-28?
InChIKeyXEPGEUKDQNUVOS-QHJNLHIKSA-N
XLogP7.32
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.68
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-(1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 172961617
(1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 134413554
1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
CID 172944559
(1Z)-1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
CID 134413367
1-[3-(2-ethenyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 172944673
1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea
CID 154039629
(1Z)-1-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 134413503
(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea
CID 134486914
(1Z)-1-[5-fluoro-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 134413457
1-[4-oxo-3-[2-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 172944634
(1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethoxy]thiourea
CID 162491456
1-[(5E)-3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 172944616

Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 172936506) is 1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is CC(C)c1ccc(C(F)(F)F)cc1N1C(=O)CSC1=NC(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The InChIKey is XEPGEUKDQNUVOS-QHJNLHIKSA-N. The full InChI is InChI=1S/C30H23F6N7O2S2/c1-17(2)23-12-7-20(29(31,32)33)13-24(23)43-25(44)15-47-28(43)39-27(46)40-38-14-18-3-5-19(6-4-18)26-37-16-42(41-26)21-8-10-22(11-9-21)45-30(34,35)36/h3-14,16-17H,15H2,1-2H3,(H,40,46)/b38-14+,39-28?.
What are the key properties of 1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 691.68 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 172936506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).