(2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one

C23H27N3O3S — CID 135600988

IUPAC(2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(C=N/N=C2\NC(=O)C(Cc3ccccc3C)S2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-4-5-12-29-19-11-10-17(13-20(19)28-3)15-24-26-23-25-22(27)21(30-23)14-18-9-7-6-8-16(18)2/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,25,26,27)
InChIKeyULDFSPMOTPUFFH-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.35
Rot. Bonds9

About (2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one

(2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135600988) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is (2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID135600988
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name(2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(C=N/N=C2\NC(=O)C(Cc3ccccc3C)S2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-4-5-12-29-19-11-10-17(13-20(19)28-3)15-24-26-23-25-22(27)21(30-23)14-18-9-7-6-8-16(18)2/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,25,26,27)
InChIKeyULDFSPMOTPUFFH-UHFFFAOYSA-N
XLogP4.35
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135464733
(2E,5S)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135856692
(2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135711088
(2Z)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135602835
(2Z)-5-[(3-methoxyphenyl)methyl]-2-[(E)-(3-methoxy-4-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135602811
(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135851686
(2E)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
CID 135759643
(2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one
CID 135820684
(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one
CID 135437549
(2Z,5S)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-ethyl-1,3-thiazolidin-4-one
CID 135852398
(2E)-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135711959
2-[2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621446

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one (CID 135600988) is (2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one is CCCCOc1ccc(C=N/N=C2\NC(=O)C(Cc3ccccc3C)S2)cc1OC.
What is the InChIKey of (2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is ULDFSPMOTPUFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-5-12-29-19-11-10-17(13-20(19)28-3)15-24-26-23-25-22(27)21(30-23)14-18-9-7-6-8-16(18)2/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,25,26,27).
What are the key properties of (2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one?
(2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 425.55 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135600988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).