(2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one

C20H23N3O2S2 — CID 7472270

IUPAC(2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCC[C@H]1S/C(=N\N=C/c2cccs2)N(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H23N3O2S2/c1-3-4-7-18-19(24)23(14-15-8-10-16(25-2)11-9-15)20(27-18)22-21-13-17-6-5-12-26-17/h5-6,8-13,18H,3-4,7,14H2,1-2H3/b21-13-,22-20-/t18-/m1/s1
InChIKeyUYSLOHMVNMXYIO-LAIPMOIXSA-N
MW401.56 g/mol
LogP4.78
Rot. Bonds8

About (2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 7472270) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is (2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID7472270
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name(2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCC[C@H]1S/C(=N\N=C/c2cccs2)N(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H23N3O2S2/c1-3-4-7-18-19(24)23(14-15-8-10-16(25-2)11-9-15)20(27-18)22-21-13-17-6-5-12-26-17/h5-6,8-13,18H,3-4,7,14H2,1-2H3/b21-13-,22-20-/t18-/m1/s1
InChIKeyUYSLOHMVNMXYIO-LAIPMOIXSA-N
XLogP4.78
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.78
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'}

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Related Compounds

(2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7461309
(2Z,5S)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7461310
5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 3412030
(2Z,5S)-3-benzyl-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-5-propyl-1,3-thiazolidin-4-one
CID 6885265
(2Z,5R)-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 40512977
(2Z,5R)-3-(naphthalen-1-ylmethyl)-5-propyl-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7403919
(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-5-butyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 7409708
(2Z)-3-[(2-methylphenyl)methyl]-5-propyl-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 46861454
(2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7412162
(2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7407970
2-[(4-chlorophenyl)methylidenehydrazinylidene]-5-ethyl-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 3700481
(2E,5S)-5-butyl-2-[(Z)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
CID 41020629

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 7472270) is (2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCC[C@H]1S/C(=N\N=C/c2cccs2)N(Cc2ccc(OC)cc2)C1=O.
What is the InChIKey of (2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is UYSLOHMVNMXYIO-LAIPMOIXSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-3-4-7-18-19(24)23(14-15-8-10-16(25-2)11-9-15)20(27-18)22-21-13-17-6-5-12-26-17/h5-6,8-13,18H,3-4,7,14H2,1-2H3/b21-13-,22-20-/t18-/m1/s1.
What are the key properties of (2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 401.56 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 7472270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).