(2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one

C19H27N3O3S — CID 135820684

IUPAC(2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one
SMILESCCCCCCC[C@H]1S/C(=N\N=C/c2ccc(OC)c(OC)c2)NC1=O
InChIInChI=1S/C19H27N3O3S/c1-4-5-6-7-8-9-17-18(23)21-19(26-17)22-20-13-14-10-11-15(24-2)16(12-14)25-3/h10-13,17H,4-9H2,1-3H3,(H,21,22,23)/b20-13-/t17-/m1/s1
InChIKeyQBAXXAKMVAYMJT-VJOZSWGJSA-N
MW377.51 g/mol
LogP3.99
Rot. Bonds10

About (2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one

(2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one (PubChem CID 135820684) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is (2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one
PubChem CID135820684
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name(2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one
SMILESCCCCCCC[C@H]1S/C(=N\N=C/c2ccc(OC)c(OC)c2)NC1=O
InChIInChI=1S/C19H27N3O3S/c1-4-5-6-7-8-9-17-18(23)21-19(26-17)22-20-13-14-10-11-15(24-2)16(12-14)25-3/h10-13,17H,4-9H2,1-3H3,(H,21,22,23)/b20-13-/t17-/m1/s1
InChIKeyQBAXXAKMVAYMJT-VJOZSWGJSA-N
XLogP3.99
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.99
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

(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
[4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171977257
[4-[(E)-[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171977260
[2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate
CID 135881841
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135464733
(2E)-5-[(4-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135747355
(2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135711088
(2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135600988
5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137221785
(2E)-5-[(3,4-dichlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135845562

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one (CID 135820684) is (2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one is CCCCCCC[C@H]1S/C(=N\N=C/c2ccc(OC)c(OC)c2)NC1=O.
What is the InChIKey of (2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one?
The InChIKey is QBAXXAKMVAYMJT-VJOZSWGJSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-4-5-6-7-8-9-17-18(23)21-19(26-17)22-20-13-14-10-11-15(24-2)16(12-14)25-3/h10-13,17H,4-9H2,1-3H3,(H,21,22,23)/b20-13-/t17-/m1/s1.
What are the key properties of (2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one?
(2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one has a molecular weight of 377.51 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135820684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).