(5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one

C23H25N3O3S2 — CID 142264332

IUPAC(5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1\S/C(=C/N(C)/C(=C\S)c2ccc(OC)cc2OC)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H25N3O3S2/c1-24-23-26(13-16-8-6-5-7-9-16)22(27)21(31-23)14-25(2)19(15-30)18-11-10-17(28-3)12-20(18)29-4/h5-12,14-15,30H,13H2,1-4H3/b19-15-,21-14+,24-23-
InChIKeyNXEMQKBNXXZMIP-STNQCNNFSA-N
MW455.61 g/mol
LogP4.47
Rot. Bonds7

About (5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one

(5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one (PubChem CID 142264332) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one
PubChem CID142264332
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name(5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1\S/C(=C/N(C)/C(=C\S)c2ccc(OC)cc2OC)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H25N3O3S2/c1-24-23-26(13-16-8-6-5-7-9-16)22(27)21(31-23)14-25(2)19(15-30)18-11-10-17(28-3)12-20(18)29-4/h5-12,14-15,30H,13H2,1-4H3/b19-15-,21-14+,24-23-
InChIKeyNXEMQKBNXXZMIP-STNQCNNFSA-N
XLogP4.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 5289648
3-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2852396
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 5124472
(5E)-3-benzyl-5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5289638
(5E)-3-benzyl-2-benzylimino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2263095
3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3602044
(5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one
CID 143187443
5-[(Z)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoic acid
CID 2262063
(2E)-4-benzyl-6-imino-2-[[[(Z)-1-(2-methoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]thiomorpholin-3-one;4-(ethylamino)benzonitrile
CID 142264282
3-[[3-benzyl-5-[(4-methoxy-N-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
CID 73014415
(5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one
CID 142264336
(5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126112037

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one (CID 142264332) is (5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one is C/N=C1\S/C(=C/N(C)/C(=C\S)c2ccc(OC)cc2OC)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one?
The InChIKey is NXEMQKBNXXZMIP-STNQCNNFSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-24-23-26(13-16-8-6-5-7-9-16)22(27)21(31-23)14-25(2)19(15-30)18-11-10-17(28-3)12-20(18)29-4/h5-12,14-15,30H,13H2,1-4H3/b19-15-,21-14+,24-23-.
What are the key properties of (5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one?
(5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one has a molecular weight of 455.61 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[[[(Z)-1-(2,4-dimethoxyphenyl)-2-sulfanylethenyl]-methylamino]methylidene]-2-methylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 142264332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).