ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate

C18H16N2O2S3 — CID 156579975

IUPACethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CCc1c-2sc(=S)n1-c1ccccc1
InChIInChI=1S/C18H16N2O2S3/c1-2-22-17(21)13-11-8-9-12-15(14(11)24-16(13)19)25-18(23)20(12)10-6-4-3-5-7-10/h3-7H,2,8-9,19H2,1H3
InChIKeyJOHJOXPNKCWZEP-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.85
Rot. Bonds3

About ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate

ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate (PubChem CID 156579975) has the molecular formula C18H16N2O2S3 and a molecular weight of 388.54 g/mol. Its IUPAC name is ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate
PubChem CID156579975
Molecular FormulaC18H16N2O2S3
Molecular Weight388.54 g/mol
Exact Mass388.04
IUPAC Nameethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CCc1c-2sc(=S)n1-c1ccccc1
InChIInChI=1S/C18H16N2O2S3/c1-2-22-17(21)13-11-8-9-12-15(14(11)24-16(13)19)25-18(23)20(12)10-6-4-3-5-7-10/h3-7H,2,8-9,19H2,1H3
InChIKeyJOHJOXPNKCWZEP-UHFFFAOYSA-N
XLogP4.85
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
CID 658834
ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate
CID 15892491
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 135005037
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 705131
5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 59379596
ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 741661
ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 3456646
benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 883420
ethyl 2-amino-5-(2-methoxyphenyl)-4-methylthiophene-3-carboxylate
CID 10565518
ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 22464681

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate?
The IUPAC name of ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate (CID 156579975) is ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate is CCOC(=O)c1c(N)sc2c1CCc1c-2sc(=S)n1-c1ccccc1.
What is the InChIKey of ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate?
The InChIKey is JOHJOXPNKCWZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S3/c1-2-22-17(21)13-11-8-9-12-15(14(11)24-16(13)19)25-18(23)20(12)10-6-4-3-5-7-10/h3-7H,2,8-9,19H2,1H3.
What are the key properties of ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate?
ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate has a molecular weight of 388.54 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate is sourced from PubChem (CID 156579975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).