ethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

C13H20N2O2S2 — CID 113473116

IUPACethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
SMILESCCOC(=O)C1CCc2sc(NC(C)CSC)nc21
InChIInChI=1S/C13H20N2O2S2/c1-4-17-12(16)9-5-6-10-11(9)15-13(19-10)14-8(2)7-18-3/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyFONAOUHCIIILMY-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.90
Rot. Bonds6

About ethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

ethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate (PubChem CID 113473116) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is ethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
PubChem CID113473116
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Nameethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
SMILESCCOC(=O)C1CCc2sc(NC(C)CSC)nc21
InChIInChI=1S/C13H20N2O2S2/c1-4-17-12(16)9-5-6-10-11(9)15-13(19-10)14-8(2)7-18-3/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyFONAOUHCIIILMY-UHFFFAOYSA-N
XLogP2.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate (CID 113473116) is ethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate is CCOC(=O)C1CCc2sc(NC(C)CSC)nc21.
What is the InChIKey of ethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The InChIKey is FONAOUHCIIILMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-4-17-12(16)9-5-6-10-11(9)15-13(19-10)14-8(2)7-18-3/h8-9H,4-7H2,1-3H3,(H,14,15).
What are the key properties of ethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
ethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate has a molecular weight of 300.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methylsulfanylpropan-2-ylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate is sourced from PubChem (CID 113473116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).