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

C24H19N3O4S — CID 90665654

IUPAC3-[5-(2-benzamido-4-pyridinyl)-2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCC(O)c1nc(-c2cccc(C(=O)O)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIInChI=1S/C24H19N3O4S/c1-14(28)23-27-20(16-8-5-9-18(12-16)24(30)31)21(32-23)17-10-11-25-19(13-17)26-22(29)15-6-3-2-4-7-15/h2-14,28H,1H3,(H,30,31)(H,25,26,29)
InChIKeyCJXUZFVNRSUPIX-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.88
Rot. Bonds6

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

3-[5-(2-benzamido-4-pyridinyl)-2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 90665654) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-[5-(2-benzamido-4-pyridinyl)-2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2-benzamido-4-pyridinyl)-2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID90665654
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name3-[5-(2-benzamido-4-pyridinyl)-2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCC(O)c1nc(-c2cccc(C(=O)O)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIInChI=1S/C24H19N3O4S/c1-14(28)23-27-20(16-8-5-9-18(12-16)24(30)31)21(32-23)17-10-11-25-19(13-17)26-22(29)15-6-3-2-4-7-15/h2-14,28H,1H3,(H,30,31)(H,25,26,29)
InChIKeyCJXUZFVNRSUPIX-UHFFFAOYSA-N
XLogP4.88
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-benzamido-4-pyridinyl)-2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[5-(2-benzamido-4-pyridinyl)-2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzoic acid (CID 90665654) is 3-[5-(2-benzamido-4-pyridinyl)-2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2-benzamido-4-pyridinyl)-2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[5-(2-benzamido-4-pyridinyl)-2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzoic acid is CC(O)c1nc(-c2cccc(C(=O)O)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1.
What is the InChIKey of 3-[5-(2-benzamido-4-pyridinyl)-2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is CJXUZFVNRSUPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-14(28)23-27-20(16-8-5-9-18(12-16)24(30)31)21(32-23)17-10-11-25-19(13-17)26-22(29)15-6-3-2-4-7-15/h2-14,28H,1H3,(H,30,31)(H,25,26,29).
What are the key properties of 3-[5-(2-benzamido-4-pyridinyl)-2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzoic acid?
3-[5-(2-benzamido-4-pyridinyl)-2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 445.50 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-benzamido-4-pyridinyl)-2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 90665654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).