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

C22H20N2O5S2 — CID 5295359

IUPACmethyl 4-[(7aR)-6-(4-ethoxycarbonylphenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3CSC(c4ccc(C(=O)OC)cc4)N3C2=S)cc1
InChIInChI=1S/C22H20N2O5S2/c1-3-29-21(27)15-8-10-16(11-9-15)23-18(25)17-12-31-19(24(17)22(23)30)13-4-6-14(7-5-13)20(26)28-2/h4-11,17,19H,3,12H2,1-2H3/t17-,19?/m0/s1
InChIKeyKWNSBVCNDJDFLL-KKFHFHRHSA-N
MW456.55 g/mol
LogP3.40
Rot. Bonds5

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

methyl 4-[(7aR)-6-(4-ethoxycarbonylphenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate (PubChem CID 5295359) has the molecular formula C22H20N2O5S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is methyl 4-[(7aR)-6-(4-ethoxycarbonylphenyl)-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-(4-ethoxycarbonylphenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate
PubChem CID5295359
Molecular FormulaC22H20N2O5S2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC Namemethyl 4-[(7aR)-6-(4-ethoxycarbonylphenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3CSC(c4ccc(C(=O)OC)cc4)N3C2=S)cc1
InChIInChI=1S/C22H20N2O5S2/c1-3-29-21(27)15-8-10-16(11-9-15)23-18(25)17-12-31-19(24(17)22(23)30)13-4-6-14(7-5-13)20(26)28-2/h4-11,17,19H,3,12H2,1-2H3/t17-,19?/m0/s1
InChIKeyKWNSBVCNDJDFLL-KKFHFHRHSA-N
XLogP3.40
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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
methyl 4-(6-methyl-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl)benzoate
CID 5216537
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
(7aR)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 5295363
(7aR)-3-(4-ethoxyphenyl)-6-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 5295362
(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
(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-[(10S,15R)-14-oxo-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
CID 6567706
(3S,7aR)-3-(4-bromophenyl)-6-(3,4-dichlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 1282122
6-(4-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 3403954

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7aR)-6-(4-ethoxycarbonylphenyl)-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-(4-ethoxycarbonylphenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate (CID 5295359) is methyl 4-[(7aR)-6-(4-ethoxycarbonylphenyl)-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-(4-ethoxycarbonylphenyl)-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-(4-ethoxycarbonylphenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H]3CSC(c4ccc(C(=O)OC)cc4)N3C2=S)cc1.
What is the InChIKey of methyl 4-[(7aR)-6-(4-ethoxycarbonylphenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate?
The InChIKey is KWNSBVCNDJDFLL-KKFHFHRHSA-N. The full InChI is InChI=1S/C22H20N2O5S2/c1-3-29-21(27)15-8-10-16(11-9-15)23-18(25)17-12-31-19(24(17)22(23)30)13-4-6-14(7-5-13)20(26)28-2/h4-11,17,19H,3,12H2,1-2H3/t17-,19?/m0/s1.
What are the key properties of methyl 4-[(7aR)-6-(4-ethoxycarbonylphenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate?
methyl 4-[(7aR)-6-(4-ethoxycarbonylphenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate has a molecular weight of 456.55 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7aR)-6-(4-ethoxycarbonylphenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-3-yl]benzoate is sourced from PubChem (CID 5295359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).