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

C18H16ClN3O3S — CID 135527376

IUPAC(2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N=C2\NC(=O)C(Cc3ccc(Cl)cc3)S2)ccc1O
InChIInChI=1S/C18H16ClN3O3S/c1-25-15-8-12(4-7-14(15)23)10-20-22-18-21-17(24)16(26-18)9-11-2-5-13(19)6-3-11/h2-8,10,16,23H,9H2,1H3,(H,21,22,24)/b20-10+
InChIKeyMVOGYRSTYSNPPO-KEBDBYFISA-N
MW389.86 g/mol
LogP3.22
Rot. Bonds5

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

(2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135527376) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135527376
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name(2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N=C2\NC(=O)C(Cc3ccc(Cl)cc3)S2)ccc1O
InChIInChI=1S/C18H16ClN3O3S/c1-25-15-8-12(4-7-14(15)23)10-20-22-18-21-17(24)16(26-18)9-11-2-5-13(19)6-3-11/h2-8,10,16,23H,9H2,1H3,(H,21,22,24)/b20-10+
InChIKeyMVOGYRSTYSNPPO-KEBDBYFISA-N
XLogP3.22
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

(2Z)-5-(4-fluorobenzyl)-2-[(2E)-(4-hydroxy-3-methoxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-4-ol
CID 135460476
(E)-2-((E)-(2-hydroxybenzylidene)hydrazono)-5-(4-methoxybenzyl)thiazolidin-4-one
CID 135645365
2-[(2Z)-2-[(E)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135455112
[(2E)-2-((2E)-{3-[(2-chlorobenzyl)oxy]-4-methoxybenzylidene}hydrazono)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135497992
2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135439729
(2E)-2-[(2E)-(4-hydroxybenzylidene)hydrazinylidene]-5-(4-methoxybenzyl)-2,5-dihydro-1,3-thiazol-4-ol
CID 135460503
(2Z)-5-benzyl-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135460516
[2-({4-[(4-Chlorobenzyl)oxy]-3-methoxybenzylidene}hydrazono)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135497954
(E)-2-(2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl)-5-phenylthiazol-4(5H)-one
CID 135510949
2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135541139
Benzaldehyde, 4-chloro-, (3-(2-(3,4-dimethoxyphenyl)ethyl)-4-oxo-2-thiazolidinylidene)hydrazone
CID 9570613
[2-({3-[(2,4-Dichlorobenzyl)oxy]-4-methoxybenzylidene}hydrazono)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135425032

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135527376) is (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1cc(/C=N/N=C2\NC(=O)C(Cc3ccc(Cl)cc3)S2)ccc1O.
What is the InChIKey of (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is MVOGYRSTYSNPPO-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-25-15-8-12(4-7-14(15)23)10-20-22-18-21-17(24)16(26-18)9-11-2-5-13(19)6-3-11/h2-8,10,16,23H,9H2,1H3,(H,21,22,24)/b20-10+.
What are the key properties of (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 389.86 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135527376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).