[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium

C23H12Cl2F3N2O4S- — CID 163660714

IUPAC[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium
SMILESO=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1cc(C(F)(F)F)ccc1[NH+]([O-])[O-]
InChIInChI=1S/C23H12Cl2F3N2O4S/c24-17-5-2-11(8-18(17)25)19-10-35-21(29-19)12-1-4-14(16(7-12)22(31)32)15-9-13(23(26,27)28)3-6-20(15)30(33)34/h1-10,30H,(H,31,32)/q-1
InChIKeyIUDOUFNFSLFWQI-UHFFFAOYSA-N
MW540.33 g/mol
LogP6.68
Rot. Bonds5

About [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium

[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium (PubChem CID 163660714) has the molecular formula C23H12Cl2F3N2O4S- and a molecular weight of 540.33 g/mol. Its IUPAC name is [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium.

Molecular Properties

Compound Name[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium
PubChem CID163660714
Molecular FormulaC23H12Cl2F3N2O4S-
Molecular Weight540.33 g/mol
Exact Mass538.99
IUPAC Name[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium
SMILESO=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1cc(C(F)(F)F)ccc1[NH+]([O-])[O-]
InChIInChI=1S/C23H12Cl2F3N2O4S/c24-17-5-2-11(8-18(17)25)19-10-35-21(29-19)12-1-4-14(16(7-12)22(31)32)15-9-13(23(26,27)28)3-6-20(15)30(33)34/h1-10,30H,(H,31,32)/q-1
InChIKeyIUDOUFNFSLFWQI-UHFFFAOYSA-N
XLogP6.68
TPSA100.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.33
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679866
2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679856
2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679858
2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679847
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
[2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol
CID 123307797
[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium
CID 144556950
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid
CID 71537774
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)benzoic acid;methyl 2-bromo-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 161031549
2-(2-chloro-4-fluorohexa-2,4-dien-3-yl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 123316566
1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 1482612
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid;methyl 2-bromo-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 158579784

Frequently Asked Questions

What is the IUPAC name of [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium?
The IUPAC name of [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium (CID 163660714) is [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium.
What is the SMILES notation for [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium?
The canonical SMILES for [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium is O=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1cc(C(F)(F)F)ccc1[NH+]([O-])[O-].
What is the InChIKey of [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium?
The InChIKey is IUDOUFNFSLFWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl2F3N2O4S/c24-17-5-2-11(8-18(17)25)19-10-35-21(29-19)12-1-4-14(16(7-12)22(31)32)15-9-13(23(26,27)28)3-6-20(15)30(33)34/h1-10,30H,(H,31,32)/q-1.
What are the key properties of [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium?
[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium has a molecular weight of 540.33 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium is sourced from PubChem (CID 163660714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).