propyl 3-oxo-1,2-thiazole-4-carboxylate

C7H9NO3S — CID 123888774

IUPACpropyl 3-oxo-1,2-thiazole-4-carboxylate
SMILESCCCOC(=O)c1cs[nH]c1=O
InChIInChI=1S/C7H9NO3S/c1-2-3-11-7(10)5-4-12-8-6(5)9/h4H,2-3H2,1H3,(H,8,9)
InChIKeyPTONJADWCAVBDY-UHFFFAOYSA-N
MW187.22 g/mol
LogP1.00
Rot. Bonds3

About propyl 3-oxo-1,2-thiazole-4-carboxylate

propyl 3-oxo-1,2-thiazole-4-carboxylate (PubChem CID 123888774) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is propyl 3-oxo-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namepropyl 3-oxo-1,2-thiazole-4-carboxylate
PubChem CID123888774
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Namepropyl 3-oxo-1,2-thiazole-4-carboxylate
SMILESCCCOC(=O)c1cs[nH]c1=O
InChIInChI=1S/C7H9NO3S/c1-2-3-11-7(10)5-4-12-8-6(5)9/h4H,2-3H2,1H3,(H,8,9)
InChIKeyPTONJADWCAVBDY-UHFFFAOYSA-N
XLogP1.00
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 78929466
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
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dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate
CID 142764912
propyl 4-amino-5-propan-2-ylthiophene-3-carboxylate
CID 68551473
propyl 5-fluoro-2-(methylamino)-6-oxo-1H-pyridine-3-carboxylate
CID 54031994
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
propyl 2-(methylamino)-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 54305610
propyl 2-methylbenzoate
CID 23432654
propyl 4-(3-aminopropyl)thiophene-3-carboxylate
CID 90832848
cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate
CID 174383205
propyl 2-methylperoxycarbonylbenzoate
CID 151434775

Frequently Asked Questions

What is the IUPAC name of propyl 3-oxo-1,2-thiazole-4-carboxylate?
The IUPAC name of propyl 3-oxo-1,2-thiazole-4-carboxylate (CID 123888774) is propyl 3-oxo-1,2-thiazole-4-carboxylate.
What is the SMILES notation for propyl 3-oxo-1,2-thiazole-4-carboxylate?
The canonical SMILES for propyl 3-oxo-1,2-thiazole-4-carboxylate is CCCOC(=O)c1cs[nH]c1=O.
What is the InChIKey of propyl 3-oxo-1,2-thiazole-4-carboxylate?
The InChIKey is PTONJADWCAVBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-2-3-11-7(10)5-4-12-8-6(5)9/h4H,2-3H2,1H3,(H,8,9).
What are the key properties of propyl 3-oxo-1,2-thiazole-4-carboxylate?
propyl 3-oxo-1,2-thiazole-4-carboxylate has a molecular weight of 187.22 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-oxo-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 123888774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).