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

C16H17N3O5S — CID 172924823

IUPACmethyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOc1c(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cccc1OC
InChIInChI=1S/C16H17N3O5S/c1-4-24-14-10(6-5-7-11(14)22-2)9-17-19-16-18-15(21)12(25-16)8-13(20)23-3/h5-9H,4H2,1-3H3,(H,18,19,21)/b12-8+,17-9?
InChIKeyAIUUUXHDHFQHGW-LZVGRGQCSA-N
MW363.40 g/mol
LogP1.70
Rot. Bonds6

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

methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172924823) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172924823
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Namemethyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOc1c(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cccc1OC
InChIInChI=1S/C16H17N3O5S/c1-4-24-14-10(6-5-7-11(14)22-2)9-17-19-16-18-15(21)12(25-16)8-13(20)23-3/h5-9H,4H2,1-3H3,(H,18,19,21)/b12-8+,17-9?
InChIKeyAIUUUXHDHFQHGW-LZVGRGQCSA-N
XLogP1.70
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-4-oxo-2-[(2,3,4-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 172924363
methyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926035
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-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925822
methyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926413
methyl (2E)-2-[(2Z)-2-(1-benzofuran-4-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926266
methyl (2E)-2-[(2Z)-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925681
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-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099
methyl (2E)-2-[(2Z)-2-[(2-bromo-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924548
methyl (2E)-2-[(2Z)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924395
ethyl 2-[(2E)-2-[(E)-(2,3-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135841752

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172924823) is methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCOc1c(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cccc1OC.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is AIUUUXHDHFQHGW-LZVGRGQCSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-4-24-14-10(6-5-7-11(14)22-2)9-17-19-16-18-15(21)12(25-16)8-13(20)23-3/h5-9H,4H2,1-3H3,(H,18,19,21)/b12-8+,17-9?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 363.40 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172924823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).