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

C14H14N2O3S2 — CID 5216537

IUPACmethyl 4-(6-methyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(C2SCC3C(=O)N(C)C(=S)N32)cc1
InChIInChI=1S/C14H14N2O3S2/c1-15-11(17)10-7-21-12(16(10)14(15)20)8-3-5-9(6-4-8)13(18)19-2/h3-6,10,12H,7H2,1-2H3
InChIKeyDWQSVDZHOKPUDA-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.65
Rot. Bonds2

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

methyl 4-(6-methyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl)benzoate (PubChem CID 5216537) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 4-(6-methyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-methyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl)benzoate
PubChem CID5216537
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Namemethyl 4-(6-methyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(C2SCC3C(=O)N(C)C(=S)N32)cc1
InChIInChI=1S/C14H14N2O3S2/c1-15-11(17)10-7-21-12(16(10)14(15)20)8-3-5-9(6-4-8)13(18)19-2/h3-6,10,12H,7H2,1-2H3
InChIKeyDWQSVDZHOKPUDA-UHFFFAOYSA-N
XLogP1.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.65
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

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
methyl 4-[(7aR)-6-(4-ethoxycarbonylphenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate
CID 5295359
ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate
CID 1282099
ethyl 4-[3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate
CID 3857807
(7aR)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 17038565
methyl 4-[11-(4-methoxycarbonylphenyl)-2,4-dimethyl-1,3,5-trioxo-9-sulfanylidene-2,4,8,10-tetrazaspiro[5.5]undecan-7-yl]benzoate
CID 66522782
(7aR)-3,6-bis(4-chlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 17385931
3,6-bis(4-chlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 3556780
6-(1,5-dimethylpyrazol-3-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 19614178
(3S,7aR)-6-(1,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 29091946
(7aR)-6-(4-methoxyphenyl)-5-sulfanylidene-3-thiophen-3-yl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 5295795
methyl 4-[3-(2-acetamidoethyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate
CID 5220379

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-methyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl)benzoate?
The IUPAC name of methyl 4-(6-methyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl)benzoate (CID 5216537) is methyl 4-(6-methyl-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-(6-methyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl)benzoate?
The canonical SMILES for methyl 4-(6-methyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl)benzoate is COC(=O)c1ccc(C2SCC3C(=O)N(C)C(=S)N32)cc1.
What is the InChIKey of methyl 4-(6-methyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl)benzoate?
The InChIKey is DWQSVDZHOKPUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-15-11(17)10-7-21-12(16(10)14(15)20)8-3-5-9(6-4-8)13(18)19-2/h3-6,10,12H,7H2,1-2H3.
What are the key properties of methyl 4-(6-methyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl)benzoate?
methyl 4-(6-methyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl)benzoate has a molecular weight of 322.41 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-methyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl)benzoate is sourced from PubChem (CID 5216537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).