ethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate

C23H24N2O5S2 — CID 127045468

IUPACethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate
SMILESCCOC(=O)c1c(/N=C2\SC(C(=O)OCC)C(=O)N2c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C23H24N2O5S2/c1-3-29-21(27)17-15-12-8-9-13-16(15)31-19(17)24-23-25(14-10-6-5-7-11-14)20(26)18(32-23)22(28)30-4-2/h5-7,10-11,18H,3-4,8-9,12-13H2,1-2H3/b24-23-
InChIKeyAFXWTOMFANIZOZ-VHXPQNKSSA-N
MW472.59 g/mol
LogP4.50
Rot. Bonds6

About ethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate

ethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate (PubChem CID 127045468) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate
PubChem CID127045468
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC Nameethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate
SMILESCCOC(=O)c1c(/N=C2\SC(C(=O)OCC)C(=O)N2c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C23H24N2O5S2/c1-3-29-21(27)17-15-12-8-9-13-16(15)31-19(17)24-23-25(14-10-6-5-7-11-14)20(26)18(32-23)22(28)30-4-2/h5-7,10-11,18H,3-4,8-9,12-13H2,1-2H3/b24-23-
InChIKeyAFXWTOMFANIZOZ-VHXPQNKSSA-N
XLogP4.50
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4735938
ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 170650707
ethyl 2-[(triphenyl-λ5-phosphanylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10939844
ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11771758
ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 177469008
ethyl 2-[(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23940902
ethyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124582736
ethyl 2-[(9-ethylcarbazol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23880389
ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 23967161
ethyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124908089
ethyl 2-[(2-hydroxy-3-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881430
ethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3133412

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate?
The IUPAC name of ethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate (CID 127045468) is ethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate?
The canonical SMILES for ethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate is CCOC(=O)c1c(/N=C2\SC(C(=O)OCC)C(=O)N2c2ccccc2)sc2c1CCCC2.
What is the InChIKey of ethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate?
The InChIKey is AFXWTOMFANIZOZ-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-3-29-21(27)17-15-12-8-9-13-16(15)31-19(17)24-23-25(14-10-6-5-7-11-14)20(26)18(32-23)22(28)30-4-2/h5-7,10-11,18H,3-4,8-9,12-13H2,1-2H3/b24-23-.
What are the key properties of ethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate?
ethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate is sourced from PubChem (CID 127045468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).