(2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C29H31N3O3S — CID 135602835

IUPAC(2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(CC2S/C(=N\N=C\c3ccc(OCc4ccccc4)c(OC)c3)NC2=O)cc1
InChIInChI=1S/C29H31N3O3S/c1-3-4-8-21-11-13-22(14-12-21)18-27-28(33)31-29(36-27)32-30-19-24-15-16-25(26(17-24)34-2)35-20-23-9-6-5-7-10-23/h5-7,9-17,19,27H,3-4,8,18,20H2,1-2H3,(H,31,32,33)/b30-19+
InChIKeyCEFIXXYDXBOJML-NDZAJKAJSA-N
MW501.65 g/mol
LogP5.78
Rot. Bonds11

About (2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135602835) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is (2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135602835
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC Name(2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(CC2S/C(=N\N=C\c3ccc(OCc4ccccc4)c(OC)c3)NC2=O)cc1
InChIInChI=1S/C29H31N3O3S/c1-3-4-8-21-11-13-22(14-12-21)18-27-28(33)31-29(36-27)32-30-19-24-15-16-25(26(17-24)34-2)35-20-23-9-6-5-7-10-23/h5-7,9-17,19,27H,3-4,8,18,20H2,1-2H3,(H,31,32,33)/b30-19+
InChIKeyCEFIXXYDXBOJML-NDZAJKAJSA-N
XLogP5.78
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.78
H-Bond Donors ≤ 51
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

(2E)-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135711959
5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135464733
(2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135958753
(2E,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136668808
2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135469377
(2E)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
CID 135759643
(2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135600988
(2E)-5-[(4-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135747355
(2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135779238
(2Z)-5-[(3-methoxyphenyl)methyl]-2-[(E)-(3-methoxy-4-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135602811
2-[2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621446
2-[(5S)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136689612

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135602835) is (2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCCc1ccc(CC2S/C(=N\N=C\c3ccc(OCc4ccccc4)c(OC)c3)NC2=O)cc1.
What is the InChIKey of (2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is CEFIXXYDXBOJML-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-3-4-8-21-11-13-22(14-12-21)18-27-28(33)31-29(36-27)32-30-19-24-15-16-25(26(17-24)34-2)35-20-23-9-6-5-7-10-23/h5-7,9-17,19,27H,3-4,8,18,20H2,1-2H3,(H,31,32,33)/b30-19+.
What are the key properties of (2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 501.65 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135602835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).