2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid

C16H16Cl2N2O3S — CID 146248204

IUPAC2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCc1sc(-c2ccc(Cl)cc2Cl)nc1CC(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C16H16Cl2N2O3S/c1-8-12(7-13(21)20-16(2,3)15(22)23)19-14(24-8)10-5-4-9(17)6-11(10)18/h4-6H,7H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyCNXYUZHNOAEOIK-UHFFFAOYSA-N
MW387.29 g/mol
LogP3.95
Rot. Bonds5

About 2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid

2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid (PubChem CID 146248204) has the molecular formula C16H16Cl2N2O3S and a molecular weight of 387.29 g/mol. Its IUPAC name is 2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
PubChem CID146248204
Molecular FormulaC16H16Cl2N2O3S
Molecular Weight387.29 g/mol
Exact Mass386.03
IUPAC Name2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCc1sc(-c2ccc(Cl)cc2Cl)nc1CC(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C16H16Cl2N2O3S/c1-8-12(7-13(21)20-16(2,3)15(22)23)19-14(24-8)10-5-4-9(17)6-11(10)18/h4-6H,7H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyCNXYUZHNOAEOIK-UHFFFAOYSA-N
XLogP3.95
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid (CID 146248204) is 2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid is Cc1sc(-c2ccc(Cl)cc2Cl)nc1CC(=O)NC(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid?
The InChIKey is CNXYUZHNOAEOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O3S/c1-8-12(7-13(21)20-16(2,3)15(22)23)19-14(24-8)10-5-4-9(17)6-11(10)18/h4-6H,7H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid?
2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid has a molecular weight of 387.29 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 146248204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).