5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate

C27H24ClF6N3O6S2 — CID 11534926

IUPAC5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(\C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1.O=S(=O)(CCC(F)=C(F)F)c1ncc(Cl)s1
InChIInChI=1S/C20H19F3N2O4.C7H5ClF3NO2S2/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2;8-5-3-12-7(15-5)16(13,14)2-1-4(9)6(10)11/h4-11H,12H2,1-3H3;3H,1-2H2/b24-13+,25-18-;
InChIKeyJISOYJYGDOQPOO-OZSKZDAWSA-N
MW700.08 g/mol
LogP7.21
Rot. Bonds11

About 5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate

5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate (PubChem CID 11534926) has the molecular formula C27H24ClF6N3O6S2 and a molecular weight of 700.08 g/mol. Its IUPAC name is 5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Name5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
PubChem CID11534926
Molecular FormulaC27H24ClF6N3O6S2
Molecular Weight700.08 g/mol
Exact Mass699.07
IUPAC Name5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(\C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1.O=S(=O)(CCC(F)=C(F)F)c1ncc(Cl)s1
InChIInChI=1S/C20H19F3N2O4.C7H5ClF3NO2S2/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2;8-5-3-12-7(15-5)16(13,14)2-1-4(9)6(10)11/h4-11H,12H2,1-3H3;3H,1-2H2/b24-13+,25-18-;
InChIKeyJISOYJYGDOQPOO-OZSKZDAWSA-N
XLogP7.21
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.08
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate;2H-triazole
CID 174906541
methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 165361883
(2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172919111
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]acetate
CID 172930342
methoxymethane;methyl 2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 142494403
methyl (E)-3-methylsulfanyl-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 11826010
methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 25022864
methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 76755407
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
methyl 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 85447593
1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 174844715
2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine
CID 91441739

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
The IUPAC name of 5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate (CID 11534926) is 5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate.
What is the SMILES notation for 5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
The canonical SMILES for 5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate is CO/N=C(\C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1.O=S(=O)(CCC(F)=C(F)F)c1ncc(Cl)s1.
What is the InChIKey of 5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
The InChIKey is JISOYJYGDOQPOO-OZSKZDAWSA-N. The full InChI is InChI=1S/C20H19F3N2O4.C7H5ClF3NO2S2/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2;8-5-3-12-7(15-5)16(13,14)2-1-4(9)6(10)11/h4-11H,12H2,1-3H3;3H,1-2H2/b24-13+,25-18-;.
What are the key properties of 5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate has a molecular weight of 700.08 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 11534926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).