methyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C18H15N3O3S — CID 172925570

IUPACmethyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2c(C)ccc3ccccc23)NC1=O
InChIInChI=1S/C18H15N3O3S/c1-11-7-8-12-5-3-4-6-13(12)14(11)10-19-21-18-20-17(23)15(25-18)9-16(22)24-2/h3-10H,1-2H3,(H,20,21,23)/b15-9+,19-10?
InChIKeySBHVGCIGILHKQZ-JQZWTCMUSA-N
MW353.40 g/mol
LogP2.76
Rot. Bonds3

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

methyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172925570) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172925570
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Namemethyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2c(C)ccc3ccccc23)NC1=O
InChIInChI=1S/C18H15N3O3S/c1-11-7-8-12-5-3-4-6-13(12)14(11)10-19-21-18-20-17(23)15(25-18)9-16(22)24-2/h3-10H,1-2H3,(H,20,21,23)/b15-9+,19-10?
InChIKeySBHVGCIGILHKQZ-JQZWTCMUSA-N
XLogP2.76
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[(2,6-dibromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924528
methyl 2-[4-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 135506299
methyl (2E)-2-[(2Z)-2-[(2,5-dimethylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924608
methyl (2E)-2-[(2Z)-2-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099
methyl (2E)-2-[(2Z)-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925681
[3-fluoro-2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]boronic acid
CID 172924507
methyl (2E)-2-[(2Z)-2-[[4-(4-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924709
methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924823
methyl (2E)-2-[(2Z)-2-[(5-fluoronaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926976
methyl (2E)-2-[(2Z)-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925869
methyl (2E)-2-[(2Z)-2-[[2-[(dipropylamino)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925017

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172925570) is methyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2c(C)ccc3ccccc23)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is SBHVGCIGILHKQZ-JQZWTCMUSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-11-7-8-12-5-3-4-6-13(12)14(11)10-19-21-18-20-17(23)15(25-18)9-16(22)24-2/h3-10H,1-2H3,(H,20,21,23)/b15-9+,19-10?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 353.40 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[(2-methylnaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172925570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).