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

C15H16N2O3S — CID 103932658

IUPAC2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid
SMILESCc1nc(CCNC(=O)Cc2ccccc2C(=O)O)cs1
InChIInChI=1S/C15H16N2O3S/c1-10-17-12(9-21-10)6-7-16-14(18)8-11-4-2-3-5-13(11)15(19)20/h2-5,9H,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyYXBXCXHWBXLLQB-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.05
Rot. Bonds6

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

2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid (PubChem CID 103932658) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid
PubChem CID103932658
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid
SMILESCc1nc(CCNC(=O)Cc2ccccc2C(=O)O)cs1
InChIInChI=1S/C15H16N2O3S/c1-10-17-12(9-21-10)6-7-16-14(18)8-11-4-2-3-5-13(11)15(19)20/h2-5,9H,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyYXBXCXHWBXLLQB-UHFFFAOYSA-N
XLogP2.05
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid
CID 106036131
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 38162050
2-(1-methylindol-3-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 47078967
2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzamide
CID 106045206
N-[(2-methylphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 31251684
6-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 103790264
N-[2-(2-fluorophenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 110332712
2-(2-amino-1,3-thiazol-4-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 106047488
2-[2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]acetic acid
CID 81311652
2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid
CID 104548760
4-[2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]ethyl]benzoic acid
CID 43665653
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid (CID 103932658) is 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid is Cc1nc(CCNC(=O)Cc2ccccc2C(=O)O)cs1.
What is the InChIKey of 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid?
The InChIKey is YXBXCXHWBXLLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-17-12(9-21-10)6-7-16-14(18)8-11-4-2-3-5-13(11)15(19)20/h2-5,9H,6-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid?
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 103932658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).