2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid

C23H19N3O3S — CID 162757349

IUPAC2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(CNc2ccccn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C23H19N3O3S/c1-14-22(30-21(26-14)13-25-20-7-2-3-10-24-20)17-6-4-5-15(11-17)16-8-9-18(23(28)29)19(27)12-16/h2-12,27H,13H2,1H3,(H,24,25)(H,28,29)
InChIKeyLOFPMDWHLAEJML-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.20
Rot. Bonds6

About 2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid

2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757349) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757349
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(CNc2ccccn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C23H19N3O3S/c1-14-22(30-21(26-14)13-25-20-7-2-3-10-24-20)17-6-4-5-15(11-17)16-8-9-18(23(28)29)19(27)12-16/h2-12,27H,13H2,1H3,(H,24,25)(H,28,29)
InChIKeyLOFPMDWHLAEJML-UHFFFAOYSA-N
XLogP5.20
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757349) is 2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(CNc2ccccn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is LOFPMDWHLAEJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-14-22(30-21(26-14)13-25-20-7-2-3-10-24-20)17-6-4-5-15(11-17)16-8-9-18(23(28)29)19(27)12-16/h2-12,27H,13H2,1H3,(H,24,25)(H,28,29).
What are the key properties of 2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 417.49 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-[4-methyl-2-[(pyridin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).