(5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one

C22H23N3O2S2 — CID 142264336

IUPAC(5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C(\C)N(C)/C(=C\S)c2ccc(OC)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H23N3O2S2/c1-15(24(2)19(14-28)17-9-11-18(27-3)12-10-17)20-21(26)25(22(23)29-20)13-16-7-5-4-6-8-16/h4-12,14,23,28H,13H2,1-3H3/b19-14-,20-15+,23-22-
InChIKeySUINDQKUCLQACK-BPJQEJKBSA-N
MW425.58 g/mol
LogP4.80
Rot. Bonds6

About (5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one

(5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one (PubChem CID 142264336) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is (5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one
PubChem CID142264336
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC Name(5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C(\C)N(C)/C(=C\S)c2ccc(OC)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H23N3O2S2/c1-15(24(2)19(14-28)17-9-11-18(27-3)12-10-17)20-21(26)25(22(23)29-20)13-16-7-5-4-6-8-16/h4-12,14,23,28H,13H2,1-3H3/b19-14-,20-15+,23-22-
InChIKeySUINDQKUCLQACK-BPJQEJKBSA-N
XLogP4.80
TPSA56.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze (5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate
CID 142264473
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
(5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 142264332
methyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 163770907
(5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 142860531
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
1-benzyl-3-[(4-methoxyphenyl)methylidenehydrazinylidene]indol-2-one
CID 5116562
(5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one
CID 143187443
2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645868
(5E)-1-benzyl-5-[(4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 25185443
3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
CID 88915750
(6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one
CID 142264256

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one (CID 142264336) is (5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C(\C)N(C)/C(=C\S)c2ccc(OC)cc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one?
The InChIKey is SUINDQKUCLQACK-BPJQEJKBSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-15(24(2)19(14-28)17-9-11-18(27-3)12-10-17)20-21(26)25(22(23)29-20)13-16-7-5-4-6-8-16/h4-12,14,23,28H,13H2,1-3H3/b19-14-,20-15+,23-22-.
What are the key properties of (5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one?
(5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one has a molecular weight of 425.58 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 142264336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).