3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid

C12H11NO3S — CID 7131859

IUPAC3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid
SMILESCc1nc(COc2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C12H11NO3S/c1-8-13-10(7-17-8)6-16-11-4-2-3-9(5-11)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyAKSSOQQGEAWRTP-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.73
Rot. Bonds4

About 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid

3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid (PubChem CID 7131859) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid
PubChem CID7131859
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid
SMILESCc1nc(COc2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C12H11NO3S/c1-8-13-10(7-17-8)6-16-11-4-2-3-9(5-11)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyAKSSOQQGEAWRTP-UHFFFAOYSA-N
XLogP2.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Hydroxy-4-methoxybenzoic acid (2-methyl-4-thiazolyl)methyl ester
CID 2475805
2-[2-(4-Methylphenoxymethyl)-1,3-thiazol-4-yl]acetic acid
CID 4980640
3-(1,3-Thiazol-4-ylmethoxy)benzoic acid
CID 7131861
(2-Methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate
CID 2540827
2,6-Difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzamide
CID 46236891
4-Thiazolecarboxylic acid, 2-(2-(3-methoxy-4-(2-propenyloxy)phenyl)ethenyl)-
CID 6447740
4-Thiazolecarboxylic acid, 2-(2-(4-methoxy-3-(2-propenyloxy)phenyl)ethenyl)-
CID 6447744
4-Thiazolecarboxylic acid, 2-(2-(3-methoxy-4-propoxyphenyl)ethenyl)-
CID 6447745
Thiazole-4-carboxylic acid, 2-((4-methoxy-3-propoxy)styryl)-
CID 6447746
4-((2-Methyl-1,3-thiazol-4-yl)methoxy)benzaldehyde
CID 4962841
2-(Phenoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 21085472
(2-Methyl-1,3-thiazol-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 72026232

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid (CID 7131859) is 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid is Cc1nc(COc2cccc(C(=O)O)c2)cs1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid?
The InChIKey is AKSSOQQGEAWRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-8-13-10(7-17-8)6-16-11-4-2-3-9(5-11)12(14)15/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid?
3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid has a molecular weight of 249.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid is sourced from PubChem (CID 7131859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).