5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid

C22H12Cl2N2O4S — CID 71506886

IUPAC5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid
SMILESO=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H12Cl2N2O4S/c23-17-8-6-12(10-18(17)24)19-11-31-21(25-19)13-5-7-14(16(9-13)22(27)28)15-3-1-2-4-20(15)26(29)30/h1-11H,(H,27,28)
InChIKeyBMXHPMQKEMARLG-UHFFFAOYSA-N
MW471.32 g/mol
LogP7.06
Rot. Bonds5

About 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid

5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid (PubChem CID 71506886) has the molecular formula C22H12Cl2N2O4S and a molecular weight of 471.32 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid.

Molecular Properties

Compound Name5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid
PubChem CID71506886
Molecular FormulaC22H12Cl2N2O4S
Molecular Weight471.32 g/mol
Exact Mass469.99
IUPAC Name5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid
SMILESO=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H12Cl2N2O4S/c23-17-8-6-12(10-18(17)24)19-11-31-21(25-19)13-5-7-14(16(9-13)22(27)28)15-3-1-2-4-20(15)26(29)30/h1-11H,(H,27,28)
InChIKeyBMXHPMQKEMARLG-UHFFFAOYSA-N
XLogP7.06
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.32
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid?
The IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid (CID 71506886) is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid.
What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid?
The canonical SMILES for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid is O=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid?
The InChIKey is BMXHPMQKEMARLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2N2O4S/c23-17-8-6-12(10-18(17)24)19-11-31-21(25-19)13-5-7-14(16(9-13)22(27)28)15-3-1-2-4-20(15)26(29)30/h1-11H,(H,27,28).
What are the key properties of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid?
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid has a molecular weight of 471.32 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoic acid is sourced from PubChem (CID 71506886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).