(4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C63H51F6N13O4S2 — CID 172972612

IUPAC(4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)c1ccccc1N1C(=O)CS/C1=N\N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.Cc1cccc(C)c1/N=C(\N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)SCc1ocnc1-c1ccccc1
InChIInChI=1S/C35H28F3N7O2S.C28H23F3N6O2S/c1-23-7-6-8-24(2)31(23)42-34(48-20-30-32(40-22-46-30)26-9-4-3-5-10-26)43-41-19-25-11-13-27(14-12-25)33-39-21-45(44-33)28-15-17-29(18-16-28)47-35(36,37)38;1-18(2)23-5-3-4-6-24(23)37-25(38)16-40-27(37)34-33-15-19-7-9-20(10-8-19)26-32-17-36(35-26)21-11-13-22(14-12-21)39-28(29,30)31/h3-19,21-22H,20H2,1-2H3,(H,42,43);3-15,17-18H,16H2,1-2H3/b41-19+;33-15+,34-27-
InChIKeyIDHFJOXKMNMBHR-HRPNNONESA-N
MW1232.31 g/mol
LogP15.08
Rot. Bonds16

About (4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 172972612) has the molecular formula C63H51F6N13O4S2 and a molecular weight of 1232.31 g/mol. Its IUPAC name is (4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID172972612
Molecular FormulaC63H51F6N13O4S2
Molecular Weight1232.31 g/mol
Exact Mass1231.35
IUPAC Name(4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)c1ccccc1N1C(=O)CS/C1=N\N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.Cc1cccc(C)c1/N=C(\N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)SCc1ocnc1-c1ccccc1
InChIInChI=1S/C35H28F3N7O2S.C28H23F3N6O2S/c1-23-7-6-8-24(2)31(23)42-34(48-20-30-32(40-22-46-30)26-9-4-3-5-10-26)43-41-19-25-11-13-27(14-12-25)33-39-21-45(44-33)28-15-17-29(18-16-28)47-35(36,37)38;1-18(2)23-5-3-4-6-24(23)37-25(38)16-40-27(37)34-33-15-19-7-9-20(10-8-19)26-32-17-36(35-26)21-11-13-22(14-12-21)39-28(29,30)31/h3-19,21-22H,20H2,1-2H3,(H,42,43);3-15,17-18H,16H2,1-2H3/b41-19+;33-15+,34-27-
InChIKeyIDHFJOXKMNMBHR-HRPNNONESA-N
XLogP15.08
TPSA187.69 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.31
LogP ≤ 515.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(2-fluorophenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate
CID 88853713
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
(4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate
CID 88853715
(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
(2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 88853798
3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 123513517
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
(2,4-difluorophenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate
CID 88853709
(1Z)-1-[3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
CID 134413347
1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl (NZ)-N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamate
CID 162466230
(1Z)-1-[3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
CID 134413486
(1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylideneamino]thiourea
CID 134413425

Frequently Asked Questions

What is the IUPAC name of (4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 172972612) is (4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CC(C)c1ccccc1N1C(=O)CS/C1=N\N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.Cc1cccc(C)c1/N=C(\N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)SCc1ocnc1-c1ccccc1.
What is the InChIKey of (4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is IDHFJOXKMNMBHR-HRPNNONESA-N. The full InChI is InChI=1S/C35H28F3N7O2S.C28H23F3N6O2S/c1-23-7-6-8-24(2)31(23)42-34(48-20-30-32(40-22-46-30)26-9-4-3-5-10-26)43-41-19-25-11-13-27(14-12-25)33-39-21-45(44-33)28-15-17-29(18-16-28)47-35(36,37)38;1-18(2)23-5-3-4-6-24(23)37-25(38)16-40-27(37)34-33-15-19-7-9-20(10-8-19)26-32-17-36(35-26)21-11-13-22(14-12-21)39-28(29,30)31/h3-19,21-22H,20H2,1-2H3,(H,42,43);3-15,17-18H,16H2,1-2H3/b41-19+;33-15+,34-27-.
What are the key properties of (4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 1232.31 g/mol, XLogP of 15.08, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyl-1,3-oxazol-5-yl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate;(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 172972612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).