4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid

C25H16Cl2N2O5S — CID 69256188

IUPAC4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)C(=O)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccc(C(=O)O)cc3)cs2)cc1
InChIInChI=1S/C25H16Cl2N2O5S/c26-19-10-9-18(11-20(19)27)29(12-14-1-3-16(4-2-14)22(30)24(33)34)25-28-21(13-35-25)15-5-7-17(8-6-15)23(31)32/h1-11,13H,12H2,(H,31,32)(H,33,34)
InChIKeyKHTJIICEVUPTRQ-UHFFFAOYSA-N
MW527.39 g/mol
LogP6.42
Rot. Bonds8

About 4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid

4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 69256188) has the molecular formula C25H16Cl2N2O5S and a molecular weight of 527.39 g/mol. Its IUPAC name is 4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid
PubChem CID69256188
Molecular FormulaC25H16Cl2N2O5S
Molecular Weight527.39 g/mol
Exact Mass526.02
IUPAC Name4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)C(=O)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccc(C(=O)O)cc3)cs2)cc1
InChIInChI=1S/C25H16Cl2N2O5S/c26-19-10-9-18(11-20(19)27)29(12-14-1-3-16(4-2-14)22(30)24(33)34)25-28-21(13-35-25)15-5-7-17(8-6-15)23(31)32/h1-11,13H,12H2,(H,31,32)(H,33,34)
InChIKeyKHTJIICEVUPTRQ-UHFFFAOYSA-N
XLogP6.42
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.39
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid (CID 69256188) is 4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid is O=C(O)C(=O)c1ccc(CN(c2ccc(Cl)c(Cl)c2)c2nc(-c3ccc(C(=O)O)cc3)cs2)cc1.
What is the InChIKey of 4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is KHTJIICEVUPTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N2O5S/c26-19-10-9-18(11-20(19)27)29(12-14-1-3-16(4-2-14)22(30)24(33)34)25-28-21(13-35-25)15-5-7-17(8-6-15)23(31)32/h1-11,13H,12H2,(H,31,32)(H,33,34).
What are the key properties of 4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid?
4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 527.39 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 69256188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).