propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate

C7H9NO2S2 — CID 141096501

IUPACpropyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
SMILESCCCOC(=O)n1ccsc1=S
InChIInChI=1S/C7H9NO2S2/c1-2-4-10-6(9)8-3-5-12-7(8)11/h3,5H,2,4H2,1H3
InChIKeyXUDCTKIPDVBCHX-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.67
Rot. Bonds2

About propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate

propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate (PubChem CID 141096501) has the molecular formula C7H9NO2S2 and a molecular weight of 203.29 g/mol. Its IUPAC name is propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
PubChem CID141096501
Molecular FormulaC7H9NO2S2
Molecular Weight203.29 g/mol
Exact Mass203.01
IUPAC Namepropyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
SMILESCCCOC(=O)n1ccsc1=S
InChIInChI=1S/C7H9NO2S2/c1-2-4-10-6(9)8-3-5-12-7(8)11/h3,5H,2,4H2,1H3
InChIKeyXUDCTKIPDVBCHX-UHFFFAOYSA-N
XLogP2.67
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate
CID 67377847
ethyl 2-methyl-2H-1,3-thiazole-3-carboxylate
CID 69174231
ethyl 2H-1,3-thiazole-3-carboxylate
CID 70119022
Ethyl 1,4-thiazine-4-carboxylate
CID 70183517
ethyl N-ethenyl-N-methanethioylcarbamate
CID 137483779
2-methoxyethyl 2H-1,3-thiazole-3-carboxylate
CID 141008097
2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate
CID 141008123
but-2-ynyl 2H-1,3-thiazole-3-carboxylate
CID 141008124
Butyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096503
2-Methylpropyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096506
3-Methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096507
Pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096509

Frequently Asked Questions

What is the IUPAC name of propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
The IUPAC name of propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate (CID 141096501) is propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate.
What is the SMILES notation for propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
The canonical SMILES for propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate is CCCOC(=O)n1ccsc1=S.
What is the InChIKey of propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
The InChIKey is XUDCTKIPDVBCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S2/c1-2-4-10-6(9)8-3-5-12-7(8)11/h3,5H,2,4H2,1H3.
What are the key properties of propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate has a molecular weight of 203.29 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate is sourced from PubChem (CID 141096501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).