methyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C17H18ClN3O4S — CID 172925710

IUPACmethyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cc(Cl)ccc2OCC(C)C)NC1=O
InChIInChI=1S/C17H18ClN3O4S/c1-10(2)9-25-13-5-4-12(18)6-11(13)8-19-21-17-20-16(23)14(26-17)7-15(22)24-3/h4-8,10H,9H2,1-3H3,(H,20,21,23)/b14-7+,19-8?
InChIKeyQXJCWFVBZNPCRO-HDRLZLPRSA-N
MW395.87 g/mol
LogP2.98
Rot. Bonds6

About methyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172925710) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172925710
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cc(Cl)ccc2OCC(C)C)NC1=O
InChIInChI=1S/C17H18ClN3O4S/c1-10(2)9-25-13-5-4-12(18)6-11(13)8-19-21-17-20-16(23)14(26-17)7-15(22)24-3/h4-8,10H,9H2,1-3H3,(H,20,21,23)/b14-7+,19-8?
InChIKeyQXJCWFVBZNPCRO-HDRLZLPRSA-N
XLogP2.98
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[(2Z)-2-[(5-chloro-2-pentoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926080
methyl (2E)-2-[(2Z)-2-[[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926076
methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926061
methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925437
methyl (2E)-2-[(2Z)-2-[(5-bromo-2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925877
methyl (2E)-2-[(2Z)-2-[(2,5-dichloro-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925423
methyl (2E)-2-[(2Z)-2-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924836
methyl (2E)-2-[(2Z)-2-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925506
[4-methoxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]boronic acid
CID 172924586
methyl (2E)-2-[(2Z)-2-[(3-chloro-2-hydroxy-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926268
methyl (2E)-2-[(2Z)-2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925822
methyl (2E)-2-[(2Z)-2-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172925710) is methyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2cc(Cl)ccc2OCC(C)C)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is QXJCWFVBZNPCRO-HDRLZLPRSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-10(2)9-25-13-5-4-12(18)6-11(13)8-19-21-17-20-16(23)14(26-17)7-15(22)24-3/h4-8,10H,9H2,1-3H3,(H,20,21,23)/b14-7+,19-8?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 395.87 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172925710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).