2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid

C12H12N2O2S — CID 1133203

IUPAC2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid
SMILESCc1cccc(Nc2nc(CC(=O)O)cs2)c1
InChIInChI=1S/C12H12N2O2S/c1-8-3-2-4-9(5-8)13-12-14-10(7-17-12)6-11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyHHUZFLGLWQOCPN-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.82
Rot. Bonds4

About 2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid

2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 1133203) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid
PubChem CID1133203
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid
SMILESCc1cccc(Nc2nc(CC(=O)O)cs2)c1
InChIInChI=1S/C12H12N2O2S/c1-8-3-2-4-9(5-8)13-12-14-10(7-17-12)6-11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyHHUZFLGLWQOCPN-UHFFFAOYSA-N
XLogP2.82
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Thiazoleacetic acid, 2-[[[(4-fluorophenyl)amino]carbonyl]amino]-, ethyl ester
CID 2813998
1-[4-Methyl-2-(3-toluidino)-1,3-thiazol-5-yl]-1-ethanone
CID 1485160
4-(Ethoxycarbonyl)-4-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}hexanoic acid
CID 3100701
Ethyl 2-{2-[(anilinocarbonyl)amino]-1,3-thiazol-4-yl}acetate
CID 728643
4-tert-butyl-N-m-tolylthiazol-2-amine
CID 44411325
Ethyl 2-{2-[(4-toluidinocarbonyl)amino]-1,3-thiazol-4-yl}acetate
CID 736634
[2-(4-Butyl-phenylamino)-thiazol-4-yl]-acetic acid
CID 3611794
2-[(4-Isopropylphenylamino)thiazol-4-yl]acetic acid
CID 7066096
2-[2-[[4-[(2-Methylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489307
Methyl 2-[2-(benzylamino)-1,3-thiazol-4-yl]acetate
CID 2418839
Methyl 2-(2-anilino-5-methyl-1,3-thiazol-4-yl)acetate
CID 2741217
[2-(Benzoylamino)-1,3-thiazol-4-yl]acetic acid
CID 677066

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid (CID 1133203) is 2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid is Cc1cccc(Nc2nc(CC(=O)O)cs2)c1.
What is the InChIKey of 2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is HHUZFLGLWQOCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-3-2-4-9(5-8)13-12-14-10(7-17-12)6-11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid?
2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 248.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylanilino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 1133203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).