methyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate

C17H18N4O4S — CID 46838303

IUPACmethyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\NC(=O)c2ccc(C)cc2)N(N=C(C)C)C1=O
InChIInChI=1S/C17H18N4O4S/c1-10(2)20-21-16(24)13(9-14(22)25-4)26-17(21)19-18-15(23)12-7-5-11(3)6-8-12/h5-9H,1-4H3,(H,18,23)/b13-9-,19-17-
InChIKeyDBZDUGRDBOYWMN-RNCDLMBZSA-N
MW374.42 g/mol
LogP2.02
Rot. Bonds4

About methyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 46838303) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is methyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate
PubChem CID46838303
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Namemethyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\NC(=O)c2ccc(C)cc2)N(N=C(C)C)C1=O
InChIInChI=1S/C17H18N4O4S/c1-10(2)20-21-16(24)13(9-14(22)25-4)26-17(21)19-18-15(23)12-7-5-11(3)6-8-12/h5-9H,1-4H3,(H,18,23)/b13-9-,19-17-
InChIKeyDBZDUGRDBOYWMN-RNCDLMBZSA-N
XLogP2.02
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate (CID 46838303) is methyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\NC(=O)c2ccc(C)cc2)N(N=C(C)C)C1=O.
What is the InChIKey of methyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is DBZDUGRDBOYWMN-RNCDLMBZSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-10(2)20-21-16(24)13(9-14(22)25-4)26-17(21)19-18-15(23)12-7-5-11(3)6-8-12/h5-9H,1-4H3,(H,18,23)/b13-9-,19-17-.
What are the key properties of methyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 374.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 46838303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).