2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid

C13H16N2O4S — CID 67252484

IUPAC2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CC#Cc1nc(C(=O)O)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H16N2O4S/c1-13(2,3)19-12(18)15(4)7-5-6-10-14-9(8-20-10)11(16)17/h8H,7H2,1-4H3,(H,16,17)
InChIKeyMKWJLBBIUGUTKH-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.06
Rot. Bonds2

About 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid

2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67252484) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67252484
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CC#Cc1nc(C(=O)O)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H16N2O4S/c1-13(2,3)19-12(18)15(4)7-5-6-10-14-9(8-20-10)11(16)17/h8H,7H2,1-4H3,(H,16,17)
InChIKeyMKWJLBBIUGUTKH-UHFFFAOYSA-N
XLogP2.06
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid (CID 67252484) is 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid is CN(CC#Cc1nc(C(=O)O)cs1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MKWJLBBIUGUTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-13(2,3)19-12(18)15(4)7-5-6-10-14-9(8-20-10)11(16)17/h8H,7H2,1-4H3,(H,16,17).
What are the key properties of 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid?
2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67252484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).