2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid

C9H12N2O4S — CID 22271442

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(C(=O)O)s1
InChIInChI=1S/C9H12N2O4S/c1-9(2,3)15-8(14)11-7-10-4-5(16-7)6(12)13/h4H,1-3H3,(H,12,13)(H,10,11,14)
InChIKeyQNFLEDLPOVONCN-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.19
Rot. Bonds2

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 22271442) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID22271442
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(C(=O)O)s1
InChIInChI=1S/C9H12N2O4S/c1-9(2,3)15-8(14)11-7-10-4-5(16-7)6(12)13/h4H,1-3H3,(H,12,13)(H,10,11,14)
InChIKeyQNFLEDLPOVONCN-UHFFFAOYSA-N
XLogP2.19
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid (CID 22271442) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid is CC(C)(C)OC(=O)Nc1ncc(C(=O)O)s1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QNFLEDLPOVONCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-9(2,3)15-8(14)11-7-10-4-5(16-7)6(12)13/h4H,1-3H3,(H,12,13)(H,10,11,14).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 244.27 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22271442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).