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

C16H16N4O4S — CID 46838302

IUPACmethyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\NC(=O)c2ccccc2)N(N=C(C)C)C1=O
InChIInChI=1S/C16H16N4O4S/c1-10(2)19-20-15(23)12(9-13(21)24-3)25-16(20)18-17-14(22)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,17,22)/b12-9-,18-16-
InChIKeyBVSLZRNTLSIPNM-XJDXUBRYSA-N
MW360.40 g/mol
LogP1.72
Rot. Bonds4

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

methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 46838302) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate
PubChem CID46838302
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Namemethyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\NC(=O)c2ccccc2)N(N=C(C)C)C1=O
InChIInChI=1S/C16H16N4O4S/c1-10(2)19-20-15(23)12(9-13(21)24-3)25-16(20)18-17-14(22)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,17,22)/b12-9-,18-16-
InChIKeyBVSLZRNTLSIPNM-XJDXUBRYSA-N
XLogP1.72
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.72
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

(2Z)-{(2E)-3-methyl-4-oxo-2-[2-(phenylcarbonyl)hydrazinylidene]-1,3-thiazolidin-5-ylidene}ethanoic acid
CID 6882298
Methyl [3-allyl-2-(benzoylhydrazono)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6882452
(E)-methyl 2-(2-benzamido-4-oxothiazol-5(4H)-ylidene)acetate
CID 135455922
methyl (2E)-{4-oxo-2-[2-(phenylcarbonyl)hydrazinyl]-1,3-thiazol-5(4H)-ylidene}ethanoate
CID 135432758
methyl (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135470004
methyl (2E)-[2-{2-[(2-methylphenyl)carbonyl]hydrazinyl}-4-oxo-1,3-thiazol-5(4H)-ylidene]ethanoate
CID 135432781
methyl (2E)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 136661580
CID 136690348
CID 136690348
methyl (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate
CID 5600085
methyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 46838166
methyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 46838167
methyl (2Z)-2-[(2Z)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate
CID 46838303

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate (CID 46838302) is methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\NC(=O)c2ccccc2)N(N=C(C)C)C1=O.
What is the InChIKey of methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is BVSLZRNTLSIPNM-XJDXUBRYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-10(2)19-20-15(23)12(9-13(21)24-3)25-16(20)18-17-14(22)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,17,22)/b12-9-,18-16-.
What are the key properties of methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 360.40 g/mol, XLogP of 1.72, 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-(benzoylhydrazinylidene)-4-oxo-3-(propan-2-ylideneamino)-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 46838302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).