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

C21H11Cl3N2O2S — CID 86679851

IUPAC2-(5-chloro-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1cncc(Cl)c1
InChIInChI=1S/C21H11Cl3N2O2S/c22-14-5-13(8-25-9-14)15-3-1-12(6-16(15)21(27)28)20-26-19(10-29-20)11-2-4-17(23)18(24)7-11/h1-10H,(H,27,28)
InChIKeySRCSIRQJTKQACU-UHFFFAOYSA-N
MW461.76 g/mol
LogP7.20
Rot. Bonds4

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

2-(5-chloro-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 86679851) has the molecular formula C21H11Cl3N2O2S and a molecular weight of 461.76 g/mol. Its IUPAC name is 2-(5-chloro-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-(5-chloro-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID86679851
Molecular FormulaC21H11Cl3N2O2S
Molecular Weight461.76 g/mol
Exact Mass459.96
IUPAC Name2-(5-chloro-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1cncc(Cl)c1
InChIInChI=1S/C21H11Cl3N2O2S/c22-14-5-13(8-25-9-14)15-3-1-12(6-16(15)21(27)28)20-26-19(10-29-20)11-2-4-17(23)18(24)7-11/h1-10H,(H,27,28)
InChIKeySRCSIRQJTKQACU-UHFFFAOYSA-N
XLogP7.20
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.76
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 2-(5-chloro-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (CID 86679851) is 2-(5-chloro-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-(5-chloro-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 2-(5-chloro-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1cncc(Cl)c1.
What is the InChIKey of 2-(5-chloro-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is SRCSIRQJTKQACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl3N2O2S/c22-14-5-13(8-25-9-14)15-3-1-12(6-16(15)21(27)28)20-26-19(10-29-20)11-2-4-17(23)18(24)7-11/h1-10H,(H,27,28).
What are the key properties of 2-(5-chloro-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
2-(5-chloro-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 461.76 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-pyridinyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 86679851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).