4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid

C9H12N2O3S — CID 63280743

IUPAC4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid
SMILESCc1ncsc1CNC(=O)CCC(=O)O
InChIInChI=1S/C9H12N2O3S/c1-6-7(15-5-11-6)4-10-8(12)2-3-9(13)14/h5H,2-4H2,1H3,(H,10,12)(H,13,14)
InChIKeyNXYRTQZLLLLNMI-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.93
Rot. Bonds5

About 4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid

4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid (PubChem CID 63280743) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid
PubChem CID63280743
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid
SMILESCc1ncsc1CNC(=O)CCC(=O)O
InChIInChI=1S/C9H12N2O3S/c1-6-7(15-5-11-6)4-10-8(12)2-3-9(13)14/h5H,2-4H2,1H3,(H,10,12)(H,13,14)
InChIKeyNXYRTQZLLLLNMI-UHFFFAOYSA-N
XLogP0.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63373165
2-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63681267
2-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethoxy]acetic acid
CID 63281019
5-amino-4-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pentanamide
CID 82012439
2-anilino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63281191
4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
CID 63284168
3-(4-aminophenoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63279966
3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoyl]propanoic acid
CID 63280700
2,2-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63373273
2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropanoic acid
CID 114898424
2-[[2-(4-methyl-1,3-thiazol-5-yl)acetyl]amino]acetic acid
CID 12933946
N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-ynamide
CID 131203570

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid (CID 63280743) is 4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid is Cc1ncsc1CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is NXYRTQZLLLLNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-6-7(15-5-11-6)4-10-8(12)2-3-9(13)14/h5H,2-4H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid?
4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63280743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).