5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid

C10H14N2O4S — CID 175018071

IUPAC5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)c1sc(CNC(=O)O)nc1C(=O)O
InChIInChI=1S/C10H14N2O4S/c1-3-5(2)8-7(9(13)14)12-6(17-8)4-11-10(15)16/h5,11H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyODUOGGKHBOSGPA-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.12
Rot. Bonds5

About 5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid

5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 175018071) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID175018071
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)c1sc(CNC(=O)O)nc1C(=O)O
InChIInChI=1S/C10H14N2O4S/c1-3-5(2)8-7(9(13)14)12-6(17-8)4-11-10(15)16/h5,11H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyODUOGGKHBOSGPA-UHFFFAOYSA-N
XLogP2.12
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 175018071) is 5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid is CCC(C)c1sc(CNC(=O)O)nc1C(=O)O.
What is the InChIKey of 5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ODUOGGKHBOSGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-3-5(2)8-7(9(13)14)12-6(17-8)4-11-10(15)16/h5,11H,3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid?
5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-[(carboxyamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175018071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).