5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C13H18N2O4S — CID 138005938

IUPAC5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(CNC(=O)C2(C)CCCOC2)nc1C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-8-10(11(16)17)15-9(20-8)6-14-12(18)13(2)4-3-5-19-7-13/h3-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyLTIQEJDGFULWCM-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.58
Rot. Bonds4

About 5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 138005938) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID138005938
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(CNC(=O)C2(C)CCCOC2)nc1C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-8-10(11(16)17)15-9(20-8)6-14-12(18)13(2)4-3-5-19-7-13/h3-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyLTIQEJDGFULWCM-UHFFFAOYSA-N
XLogP1.58
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 138005938) is 5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1sc(CNC(=O)C2(C)CCCOC2)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LTIQEJDGFULWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-10(11(16)17)15-9(20-8)6-14-12(18)13(2)4-3-5-19-7-13/h3-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[(3-methyloxane-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 138005938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).