(2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one

C27H29N3O3S — CID 41020629

IUPAC(2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
SMILESCCCC[C@@H]1S/C(=N/N=C\c2ccc(OC)cc2OC)N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C27H29N3O3S/c1-4-5-13-25-26(31)30(18-21-11-8-10-19-9-6-7-12-23(19)21)27(34-25)29-28-17-20-14-15-22(32-2)16-24(20)33-3/h6-12,14-17,25H,4-5,13,18H2,1-3H3/b28-17-,29-27+/t25-/m0/s1
InChIKeyXJCTXFAENBGQJR-SPNHVPQRSA-N
MW475.61 g/mol
LogP5.88
Rot. Bonds9

About (2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one

(2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 41020629) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is (2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
PubChem CID41020629
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name(2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
SMILESCCCC[C@@H]1S/C(=N/N=C\c2ccc(OC)cc2OC)N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C27H29N3O3S/c1-4-5-13-25-26(31)30(18-21-11-8-10-19-9-6-7-12-23(19)21)27(34-25)29-28-17-20-14-15-22(32-2)16-24(20)33-3/h6-12,14-17,25H,4-5,13,18H2,1-3H3/b28-17-,29-27+/t25-/m0/s1
InChIKeyXJCTXFAENBGQJR-SPNHVPQRSA-N
XLogP5.88
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-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

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one (CID 41020629) is (2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one is CCCC[C@@H]1S/C(=N/N=C\c2ccc(OC)cc2OC)N(Cc2cccc3ccccc23)C1=O.
What is the InChIKey of (2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one?
The InChIKey is XJCTXFAENBGQJR-SPNHVPQRSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-4-5-13-25-26(31)30(18-21-11-8-10-19-9-6-7-12-23(19)21)27(34-25)29-28-17-20-14-15-22(32-2)16-24(20)33-3/h6-12,14-17,25H,4-5,13,18H2,1-3H3/b28-17-,29-27+/t25-/m0/s1.
What are the key properties of (2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one?
(2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 475.61 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 41020629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).