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

C21H19N3O4S — CID 44571209

IUPAC2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCC(=O)c1cccc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3ccccn3)s2)c1
InChIInChI=1S/C21H19N3O4S/c1-13-19(29-20(23-13)16-7-5-6-15(10-16)14(2)25)21(28)24(12-18(26)27)11-17-8-3-4-9-22-17/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyQRRJQSKNNBMUKJ-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.44
Rot. Bonds7

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

2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 44571209) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
PubChem CID44571209
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCC(=O)c1cccc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3ccccn3)s2)c1
InChIInChI=1S/C21H19N3O4S/c1-13-19(29-20(23-13)16-7-5-6-15(10-16)14(2)25)21(28)24(12-18(26)27)11-17-8-3-4-9-22-17/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyQRRJQSKNNBMUKJ-UHFFFAOYSA-N
XLogP3.44
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid (CID 44571209) is 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid is CC(=O)c1cccc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3ccccn3)s2)c1.
What is the InChIKey of 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The InChIKey is QRRJQSKNNBMUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13-19(29-20(23-13)16-7-5-6-15(10-16)14(2)25)21(28)24(12-18(26)27)11-17-8-3-4-9-22-17/h3-10H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid has a molecular weight of 409.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 44571209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).