methyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate

C19H22N2O3S2 — CID 17038567

IUPACmethyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2SC[C@H]3C(=O)N(C4CCCCC4)C(=S)N23)cc1
InChIInChI=1S/C19H22N2O3S2/c1-24-18(23)13-9-7-12(8-10-13)17-21-15(11-26-17)16(22)20(19(21)25)14-5-3-2-4-6-14/h7-10,14-15,17H,2-6,11H2,1H3/t15-,17?/m0/s1
InChIKeyCPWMGKMZPRAEEY-MYJWUSKBSA-N
MW390.53 g/mol
LogP3.35
Rot. Bonds3

About methyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate

methyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate (PubChem CID 17038567) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is methyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate
PubChem CID17038567
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Namemethyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2SC[C@H]3C(=O)N(C4CCCCC4)C(=S)N23)cc1
InChIInChI=1S/C19H22N2O3S2/c1-24-18(23)13-9-7-12(8-10-13)17-21-15(11-26-17)16(22)20(19(21)25)14-5-3-2-4-6-14/h7-10,14-15,17H,2-6,11H2,1H3/t15-,17?/m0/s1
InChIKeyCPWMGKMZPRAEEY-MYJWUSKBSA-N
XLogP3.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate (CID 17038567) is methyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate is COC(=O)c1ccc(C2SC[C@H]3C(=O)N(C4CCCCC4)C(=S)N23)cc1.
What is the InChIKey of methyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate?
The InChIKey is CPWMGKMZPRAEEY-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-24-18(23)13-9-7-12(8-10-13)17-21-15(11-26-17)16(22)20(19(21)25)14-5-3-2-4-6-14/h7-10,14-15,17H,2-6,11H2,1H3/t15-,17?/m0/s1.
What are the key properties of methyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate?
methyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate has a molecular weight of 390.53 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7aR)-6-cyclohexyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate is sourced from PubChem (CID 17038567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).