tert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid

C13H19ClN2O6S — CID 160837706

IUPACtert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)c1nc(Cl)sc1C(=O)O.CC(C)(C)ON=O
InChIInChI=1S/C9H10ClNO4S.C4H9NO2/c1-9(2,3)15-7(14)4-5(6(12)13)16-8(10)11-4;1-4(2,3)7-5-6/h1-3H3,(H,12,13);1-3H3
InChIKeySHPUIIFWDIJHKV-UHFFFAOYSA-N
MW366.82 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid

tert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 160837706) has the molecular formula C13H19ClN2O6S and a molecular weight of 366.82 g/mol. Its IUPAC name is tert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Nametert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid
PubChem CID160837706
Molecular FormulaC13H19ClN2O6S
Molecular Weight366.82 g/mol
Exact Mass366.07
IUPAC Nametert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)c1nc(Cl)sc1C(=O)O.CC(C)(C)ON=O
InChIInChI=1S/C9H10ClNO4S.C4H9NO2/c1-9(2,3)15-7(14)4-5(6(12)13)16-8(10)11-4;1-4(2,3)7-5-6/h1-3H3,(H,12,13);1-3H3
InChIKeySHPUIIFWDIJHKV-UHFFFAOYSA-N
XLogP3.93
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of tert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid (CID 160837706) is tert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for tert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for tert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid is CC(C)(C)OC(=O)c1nc(Cl)sc1C(=O)O.CC(C)(C)ON=O.
What is the InChIKey of tert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is SHPUIIFWDIJHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4S.C4H9NO2/c1-9(2,3)15-7(14)4-5(6(12)13)16-8(10)11-4;1-4(2,3)7-5-6/h1-3H3,(H,12,13);1-3H3.
What are the key properties of tert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid?
tert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 366.82 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 160837706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).