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

C24H19N3O3S — CID 90665653

IUPAC3-[5-(2-benzamido-4-pyridinyl)-2-ethyl-1,3-thiazol-4-yl]benzoic acid
SMILESCCc1nc(-c2cccc(C(=O)O)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIInChI=1S/C24H19N3O3S/c1-2-20-27-21(16-9-6-10-18(13-16)24(29)30)22(31-20)17-11-12-25-19(14-17)26-23(28)15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,29,30)(H,25,26,28)
InChIKeyZQCWONVRRVVXSF-UHFFFAOYSA-N
MW429.50 g/mol
LogP5.39
Rot. Bonds6

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

3-[5-(2-benzamido-4-pyridinyl)-2-ethyl-1,3-thiazol-4-yl]benzoic acid (PubChem CID 90665653) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-[5-(2-benzamido-4-pyridinyl)-2-ethyl-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2-benzamido-4-pyridinyl)-2-ethyl-1,3-thiazol-4-yl]benzoic acid
PubChem CID90665653
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC Name3-[5-(2-benzamido-4-pyridinyl)-2-ethyl-1,3-thiazol-4-yl]benzoic acid
SMILESCCc1nc(-c2cccc(C(=O)O)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIInChI=1S/C24H19N3O3S/c1-2-20-27-21(16-9-6-10-18(13-16)24(29)30)22(31-20)17-11-12-25-19(14-17)26-23(28)15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,29,30)(H,25,26,28)
InChIKeyZQCWONVRRVVXSF-UHFFFAOYSA-N
XLogP5.39
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-benzamido-4-pyridinyl)-2-ethyl-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[5-(2-benzamido-4-pyridinyl)-2-ethyl-1,3-thiazol-4-yl]benzoic acid (CID 90665653) is 3-[5-(2-benzamido-4-pyridinyl)-2-ethyl-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2-benzamido-4-pyridinyl)-2-ethyl-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[5-(2-benzamido-4-pyridinyl)-2-ethyl-1,3-thiazol-4-yl]benzoic acid is CCc1nc(-c2cccc(C(=O)O)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1.
What is the InChIKey of 3-[5-(2-benzamido-4-pyridinyl)-2-ethyl-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is ZQCWONVRRVVXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S/c1-2-20-27-21(16-9-6-10-18(13-16)24(29)30)22(31-20)17-11-12-25-19(14-17)26-23(28)15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,29,30)(H,25,26,28).
What are the key properties of 3-[5-(2-benzamido-4-pyridinyl)-2-ethyl-1,3-thiazol-4-yl]benzoic acid?
3-[5-(2-benzamido-4-pyridinyl)-2-ethyl-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 429.50 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-benzamido-4-pyridinyl)-2-ethyl-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 90665653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).