diethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate

C15H21NO4S2 — CID 122206049

IUPACdiethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate
SMILESCCOC(=O)c1sn(C2CCCCC2)c(=S)c1C(=O)OCC
InChIInChI=1S/C15H21NO4S2/c1-3-19-14(17)11-12(15(18)20-4-2)22-16(13(11)21)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3
InChIKeyDMZNGAFKNNARQO-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.14
Rot. Bonds5

About diethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate

diethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate (PubChem CID 122206049) has the molecular formula C15H21NO4S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is diethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate
PubChem CID122206049
Molecular FormulaC15H21NO4S2
Molecular Weight343.47 g/mol
Exact Mass343.09
IUPAC Namediethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate
SMILESCCOC(=O)c1sn(C2CCCCC2)c(=S)c1C(=O)OCC
InChIInChI=1S/C15H21NO4S2/c1-3-19-14(17)11-12(15(18)20-4-2)22-16(13(11)21)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3
InChIKeyDMZNGAFKNNARQO-UHFFFAOYSA-N
XLogP4.14
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-(cyclohexylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693670
ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate
CID 706257
ethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate
CID 144738748
ethyl 1-cyclopentyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 132822328
ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
CID 90379200
ethyl 2-(cyclohexanecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 868821
ethyl 5-(cyclohexanecarbonylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 6470295
ethyl 5-amino-3-cyclopentyl-1-methylpyrazole-4-carboxylate
CID 22309729
ethyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate
CID 58861401
ethyl 2-amino-1-cyclohexyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 24870959
ethyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 17064171
diethyl 5-[[2-[cyclopentyl(methyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16576373

Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate (CID 122206049) is diethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate is CCOC(=O)c1sn(C2CCCCC2)c(=S)c1C(=O)OCC.
What is the InChIKey of diethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate?
The InChIKey is DMZNGAFKNNARQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S2/c1-3-19-14(17)11-12(15(18)20-4-2)22-16(13(11)21)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3.
What are the key properties of diethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate?
diethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate has a molecular weight of 343.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate is sourced from PubChem (CID 122206049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).