2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid

C13H12ClN3O3S — CID 68715608

IUPAC2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCc1nc(Cl)sc1C(=O)N(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C13H12ClN3O3S/c1-8-11(21-13(14)16-8)12(20)17(7-10(18)19)6-9-4-2-3-5-15-9/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyAZRNQVZILPMPJI-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.23
Rot. Bonds5

About 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid

2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 68715608) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid
PubChem CID68715608
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCc1nc(Cl)sc1C(=O)N(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C13H12ClN3O3S/c1-8-11(21-13(14)16-8)12(20)17(7-10(18)19)6-9-4-2-3-5-15-9/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyAZRNQVZILPMPJI-UHFFFAOYSA-N
XLogP2.23
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methyl-2-phenyltriazole-4-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid
CID 24805230
2-[2,2-dimethylpropanoyl(pyridin-2-ylmethyl)amino]acetic acid
CID 20627822
2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 68708511
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 44570996
2-[[2-(4-bromophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 24802747
methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate
CID 86638374
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 24805060
2-[ethyl(pyridin-2-ylmethylcarbamoyl)amino]acetic acid
CID 61191924
2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 57423616
2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid
CID 166317439
N,4-dimethyl-N-phenyl-2-(2-pyridin-2-ylethyl)-1,3-thiazole-5-carboxamide
CID 110389345

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid (CID 68715608) is 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid is Cc1nc(Cl)sc1C(=O)N(CC(=O)O)Cc1ccccn1.
What is the InChIKey of 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid?
The InChIKey is AZRNQVZILPMPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-8-11(21-13(14)16-8)12(20)17(7-10(18)19)6-9-4-2-3-5-15-9/h2-5H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid?
2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid has a molecular weight of 325.78 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 68715608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).