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

C22H14Cl2N2O2S — CID 71535817

IUPAC5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-pyridinyl)benzoic acid
SMILESCc1cnccc1-c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1C(=O)O
InChIInChI=1S/C22H14Cl2N2O2S/c1-12-10-25-7-6-15(12)16-4-2-14(8-17(16)22(27)28)21-26-20(11-29-21)13-3-5-18(23)19(24)9-13/h2-11H,1H3,(H,27,28)
InChIKeyBBESYVLWPWGGHO-UHFFFAOYSA-N
MW441.34 g/mol
LogP6.85
Rot. Bonds4

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

5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-pyridinyl)benzoic acid (PubChem CID 71535817) has the molecular formula C22H14Cl2N2O2S and a molecular weight of 441.34 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-pyridinyl)benzoic acid.

Molecular Properties

Compound Name5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-pyridinyl)benzoic acid
PubChem CID71535817
Molecular FormulaC22H14Cl2N2O2S
Molecular Weight441.34 g/mol
Exact Mass440.02
IUPAC Name5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-pyridinyl)benzoic acid
SMILESCc1cnccc1-c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1C(=O)O
InChIInChI=1S/C22H14Cl2N2O2S/c1-12-10-25-7-6-15(12)16-4-2-14(8-17(16)22(27)28)21-26-20(11-29-21)13-3-5-18(23)19(24)9-13/h2-11H,1H3,(H,27,28)
InChIKeyBBESYVLWPWGGHO-UHFFFAOYSA-N
XLogP6.85
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.34
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-pyridinyl)benzoic acid?
The IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-pyridinyl)benzoic acid (CID 71535817) is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-pyridinyl)benzoic acid.
What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-pyridinyl)benzoic acid?
The canonical SMILES for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-pyridinyl)benzoic acid is Cc1cnccc1-c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1C(=O)O.
What is the InChIKey of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-pyridinyl)benzoic acid?
The InChIKey is BBESYVLWPWGGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O2S/c1-12-10-25-7-6-15(12)16-4-2-14(8-17(16)22(27)28)21-26-20(11-29-21)13-3-5-18(23)19(24)9-13/h2-11H,1H3,(H,27,28).
What are the key properties of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-pyridinyl)benzoic acid?
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-pyridinyl)benzoic acid has a molecular weight of 441.34 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-pyridinyl)benzoic acid is sourced from PubChem (CID 71535817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).