ethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate

C9H13NO2S2 — CID 82368639

IUPACethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C)sc1S
InChIInChI=1S/C9H13NO2S2/c1-4-12-8(11)6-9(13)14-7(10-6)5(2)3/h5,13H,4H2,1-3H3
InChIKeyQEDDCAUFQOMHPM-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.73
Rot. Bonds3

About ethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate

ethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate (PubChem CID 82368639) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is ethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate
PubChem CID82368639
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Nameethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C)sc1S
InChIInChI=1S/C9H13NO2S2/c1-4-12-8(11)6-9(13)14-7(10-6)5(2)3/h5,13H,4H2,1-3H3
InChIKeyQEDDCAUFQOMHPM-UHFFFAOYSA-N
XLogP2.73
TPSA39.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate
CID 59459549
ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
CID 59291239
ethyl 2-(1-aminobutyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527156
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 5-methyl-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 116526729
ethyl 5-bromo-2-iodo-1,3-thiazole-4-carboxylate
CID 91903052
ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate
CID 86609812
ethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yl-1,3-thiazole-5-carboxylate
CID 163219344
ethyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
CID 13015593
ethane;ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 145143337
ethyl 2-chloro-5-methyl-1,3-thiazole-4-carboxylate
CID 53302340
ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate
CID 91903053

Frequently Asked Questions

What is the IUPAC name of ethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate (CID 82368639) is ethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C(C)C)sc1S.
What is the InChIKey of ethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate?
The InChIKey is QEDDCAUFQOMHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-4-12-8(11)6-9(13)14-7(10-6)5(2)3/h5,13H,4H2,1-3H3.
What are the key properties of ethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate?
ethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate has a molecular weight of 231.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propan-2-yl-5-sulfanyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 82368639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).