(2-propan-2-yl-1,3-thiazol-4-yl) formate

C7H9NO2S — CID 58282660

IUPAC(2-propan-2-yl-1,3-thiazol-4-yl) formate
SMILESCC(C)c1nc(OC=O)cs1
InChIInChI=1S/C7H9NO2S/c1-5(2)7-8-6(3-11-7)10-4-9/h3-5H,1-2H3
InChIKeyJLGSGSBKOJTWJL-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.80
Rot. Bonds3

About (2-propan-2-yl-1,3-thiazol-4-yl) formate

(2-propan-2-yl-1,3-thiazol-4-yl) formate (PubChem CID 58282660) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is (2-propan-2-yl-1,3-thiazol-4-yl) formate.

Molecular Properties

Compound Name(2-propan-2-yl-1,3-thiazol-4-yl) formate
PubChem CID58282660
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name(2-propan-2-yl-1,3-thiazol-4-yl) formate
SMILESCC(C)c1nc(OC=O)cs1
InChIInChI=1S/C7H9NO2S/c1-5(2)7-8-6(3-11-7)10-4-9/h3-5H,1-2H3
InChIKeyJLGSGSBKOJTWJL-UHFFFAOYSA-N
XLogP1.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl) formate?
The IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl) formate (CID 58282660) is (2-propan-2-yl-1,3-thiazol-4-yl) formate.
What is the SMILES notation for (2-propan-2-yl-1,3-thiazol-4-yl) formate?
The canonical SMILES for (2-propan-2-yl-1,3-thiazol-4-yl) formate is CC(C)c1nc(OC=O)cs1.
What is the InChIKey of (2-propan-2-yl-1,3-thiazol-4-yl) formate?
The InChIKey is JLGSGSBKOJTWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-5(2)7-8-6(3-11-7)10-4-9/h3-5H,1-2H3.
What are the key properties of (2-propan-2-yl-1,3-thiazol-4-yl) formate?
(2-propan-2-yl-1,3-thiazol-4-yl) formate has a molecular weight of 171.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-1,3-thiazol-4-yl) formate is sourced from PubChem (CID 58282660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).