3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid

C14H16N2O3S — CID 166267724

IUPAC3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid
SMILESCc1cc(NCc2cnc(C(C)O)s2)cc(C(=O)O)c1
InChIInChI=1S/C14H16N2O3S/c1-8-3-10(14(18)19)5-11(4-8)15-6-12-7-16-13(20-12)9(2)17/h3-5,7,9,15,17H,6H2,1-2H3,(H,18,19)
InChIKeySAVZXUNAPRZXGA-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.82
Rot. Bonds5

About 3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid

3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid (PubChem CID 166267724) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid
PubChem CID166267724
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid
SMILESCc1cc(NCc2cnc(C(C)O)s2)cc(C(=O)O)c1
InChIInChI=1S/C14H16N2O3S/c1-8-3-10(14(18)19)5-11(4-8)15-6-12-7-16-13(20-12)9(2)17/h3-5,7,9,15,17H,6H2,1-2H3,(H,18,19)
InChIKeySAVZXUNAPRZXGA-UHFFFAOYSA-N
XLogP2.82
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid?
The IUPAC name of 3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid (CID 166267724) is 3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid?
The canonical SMILES for 3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid is Cc1cc(NCc2cnc(C(C)O)s2)cc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid?
The InChIKey is SAVZXUNAPRZXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8-3-10(14(18)19)5-11(4-8)15-6-12-7-16-13(20-12)9(2)17/h3-5,7,9,15,17H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid?
3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]methylamino]-5-methylbenzoic acid is sourced from PubChem (CID 166267724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).