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

C22H13Cl2N3O3S — CID 71534959

IUPAC2-(2-carbamoyl-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESNC(=O)c1ncccc1-c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1C(=O)O
InChIInChI=1S/C22H13Cl2N3O3S/c23-16-6-4-11(9-17(16)24)18-10-31-21(27-18)12-3-5-13(15(8-12)22(29)30)14-2-1-7-26-19(14)20(25)28/h1-10H,(H2,25,28)(H,29,30)
InChIKeyNUWUMCFYDLRZMA-UHFFFAOYSA-N
MW470.34 g/mol
LogP5.64
Rot. Bonds5

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

2-(2-carbamoyl-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 71534959) has the molecular formula C22H13Cl2N3O3S and a molecular weight of 470.34 g/mol. Its IUPAC name is 2-(2-carbamoyl-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-(2-carbamoyl-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID71534959
Molecular FormulaC22H13Cl2N3O3S
Molecular Weight470.34 g/mol
Exact Mass469.01
IUPAC Name2-(2-carbamoyl-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESNC(=O)c1ncccc1-c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1C(=O)O
InChIInChI=1S/C22H13Cl2N3O3S/c23-16-6-4-11(9-17(16)24)18-10-31-21(27-18)12-3-5-13(15(8-12)22(29)30)14-2-1-7-26-19(14)20(25)28/h1-10H,(H2,25,28)(H,29,30)
InChIKeyNUWUMCFYDLRZMA-UHFFFAOYSA-N
XLogP5.64
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamoyl-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 2-(2-carbamoyl-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (CID 71534959) is 2-(2-carbamoyl-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-(2-carbamoyl-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 2-(2-carbamoyl-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is NC(=O)c1ncccc1-c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1C(=O)O.
What is the InChIKey of 2-(2-carbamoyl-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is NUWUMCFYDLRZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N3O3S/c23-16-6-4-11(9-17(16)24)18-10-31-21(27-18)12-3-5-13(15(8-12)22(29)30)14-2-1-7-26-19(14)20(25)28/h1-10H,(H2,25,28)(H,29,30).
What are the key properties of 2-(2-carbamoyl-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
2-(2-carbamoyl-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 470.34 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoyl-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 71534959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).