2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid

C20H11Cl3F7NO2S — CID 130236889

IUPAC2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H11Cl3F7NO2S/c21-13-4-9(5-14(22)17(13)23)11(19(25,26)27)6-15(24)8-1-2-10(12(3-8)20(28,29)30)18(34)31-7-16(32)33/h1-6,11H,7H2,(H,31,34)(H,32,33)/b15-6-
InChIKeyHCORPPGKZQEBSX-UUASQNMZSA-N
MW568.73 g/mol
LogP7.67
Rot. Bonds6

About 2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid

2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid (PubChem CID 130236889) has the molecular formula C20H11Cl3F7NO2S and a molecular weight of 568.73 g/mol. Its IUPAC name is 2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid
PubChem CID130236889
Molecular FormulaC20H11Cl3F7NO2S
Molecular Weight568.73 g/mol
Exact Mass566.95
IUPAC Name2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H11Cl3F7NO2S/c21-13-4-9(5-14(22)17(13)23)11(19(25,26)27)6-15(24)8-1-2-10(12(3-8)20(28,29)30)18(34)31-7-16(32)33/h1-6,11H,7H2,(H,31,34)(H,32,33)/b15-6-
InChIKeyHCORPPGKZQEBSX-UUASQNMZSA-N
XLogP7.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide
CID 130237058
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 130257894
N-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzamide
CID 130238223
N-cyclopropyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130238206
4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 135341432
N-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 140800291
2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
CID 157098852
2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
CID 160606081
N'-(2,3,5,6-tetrachloro-4-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341700
4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236224
2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 135341355
N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130236839

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid (CID 130236889) is 2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid is O=C(O)CNC(=S)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid?
The InChIKey is HCORPPGKZQEBSX-UUASQNMZSA-N. The full InChI is InChI=1S/C20H11Cl3F7NO2S/c21-13-4-9(5-14(22)17(13)23)11(19(25,26)27)6-15(24)8-1-2-10(12(3-8)20(28,29)30)18(34)31-7-16(32)33/h1-6,11H,7H2,(H,31,34)(H,32,33)/b15-6-.
What are the key properties of 2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid?
2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid has a molecular weight of 568.73 g/mol, XLogP of 7.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid is sourced from PubChem (CID 130236889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).