(5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate

C29H32N4O3S2 — CID 142264473

IUPAC(5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate
SMILESCCNc1ccc(C(=O)OC)cc1.[H]/N=C1\S/C(=C(\C)N(C)c2ccccc2S)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H19N3OS2.C10H13NO2/c1-13(21(2)15-10-6-7-11-16(15)24)17-18(23)22(19(20)25-17)12-14-8-4-3-5-9-14;1-3-11-9-6-4-8(5-7-9)10(12)13-2/h3-11,20,24H,12H2,1-2H3;4-7,11H,3H2,1-2H3/b17-13+,20-19-;
InChIKeyVORSJSRNPUUIKL-VAMHOLHZSA-N
MW548.73 g/mol
LogP6.26
Rot. Bonds7

About (5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate

(5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate (PubChem CID 142264473) has the molecular formula C29H32N4O3S2 and a molecular weight of 548.73 g/mol. Its IUPAC name is (5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate.

Molecular Properties

Compound Name(5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate
PubChem CID142264473
Molecular FormulaC29H32N4O3S2
Molecular Weight548.73 g/mol
Exact Mass548.19
IUPAC Name(5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate
SMILESCCNc1ccc(C(=O)OC)cc1.[H]/N=C1\S/C(=C(\C)N(C)c2ccccc2S)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H19N3OS2.C10H13NO2/c1-13(21(2)15-10-6-7-11-16(15)24)17-18(23)22(19(20)25-17)12-14-8-4-3-5-9-14;1-3-11-9-6-4-8(5-7-9)10(12)13-2/h3-11,20,24H,12H2,1-2H3;4-7,11H,3H2,1-2H3/b17-13+,20-19-;
InChIKeyVORSJSRNPUUIKL-VAMHOLHZSA-N
XLogP6.26
TPSA85.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 142860531
(5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one
CID 142264336
methyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 163770907
N-[3-[[(5E)-3-benzyl-5-[1-(5-methoxy-N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]-2-(dimethylamino)acetamide
CID 142860521
N-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide
CID 88915890
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
methyl 4-[(1-benzyl-2-oxoindol-3-ylidene)amino]benzoate
CID 23826464
methyl 1-benzyl-6-iminopyridine-3-carboxylate
CID 23470923
methyl 4-(2-phenylethylamino)benzoate
CID 43217242
methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 109002062
3-[[(5E)-3-cyclohexyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
CID 142860563
methyl 4-[[methyl(3-phenylpropyl)carbamoyl]amino]benzoate
CID 47039832

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate?
The IUPAC name of (5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate (CID 142264473) is (5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate.
What is the SMILES notation for (5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate?
The canonical SMILES for (5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate is CCNc1ccc(C(=O)OC)cc1.[H]/N=C1\S/C(=C(\C)N(C)c2ccccc2S)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate?
The InChIKey is VORSJSRNPUUIKL-VAMHOLHZSA-N. The full InChI is InChI=1S/C19H19N3OS2.C10H13NO2/c1-13(21(2)15-10-6-7-11-16(15)24)17-18(23)22(19(20)25-17)12-14-8-4-3-5-9-14;1-3-11-9-6-4-8(5-7-9)10(12)13-2/h3-11,20,24H,12H2,1-2H3;4-7,11H,3H2,1-2H3/b17-13+,20-19-;.
What are the key properties of (5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate?
(5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate has a molecular weight of 548.73 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate is sourced from PubChem (CID 142264473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).