4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid

C24H19N3O5S — CID 127026729

IUPAC4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid
SMILESCOc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3OCc3ccccn3)s2)cc1
InChIInChI=1S/C24H19N3O5S/c1-31-18-8-5-15(6-9-18)22(28)27-24-26-13-21(33-24)19-10-7-16(23(29)30)12-20(19)32-14-17-4-2-3-11-25-17/h2-13H,14H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyPTTXHKMUOSRONI-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.74
Rot. Bonds8

About 4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid

4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid (PubChem CID 127026729) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is 4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid
PubChem CID127026729
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Name4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid
SMILESCOc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3OCc3ccccn3)s2)cc1
InChIInChI=1S/C24H19N3O5S/c1-31-18-8-5-15(6-9-18)22(28)27-24-26-13-21(33-24)19-10-7-16(23(29)30)12-20(19)32-14-17-4-2-3-11-25-17/h2-13H,14H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyPTTXHKMUOSRONI-UHFFFAOYSA-N
XLogP4.74
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid?
The IUPAC name of 4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid (CID 127026729) is 4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid?
The canonical SMILES for 4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid is COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3OCc3ccccn3)s2)cc1.
What is the InChIKey of 4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid?
The InChIKey is PTTXHKMUOSRONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-31-18-8-5-15(6-9-18)22(28)27-24-26-13-21(33-24)19-10-7-16(23(29)30)12-20(19)32-14-17-4-2-3-11-25-17/h2-13H,14H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid?
4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid has a molecular weight of 461.50 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methoxybenzoyl)amino]-1,3-thiazol-5-yl]-3-(pyridin-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 127026729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).