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

C14H13N3O4S — CID 136690348

IUPACmethyl (2E)-2-[2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/SC(=NNC(=O)c2ccccc2C)NC1=O
InChIInChI=1S/C14H13N3O4S/c1-8-5-3-4-6-9(8)12(19)16-17-14-15-13(20)10(22-14)7-11(18)21-2/h3-7H,1-2H3,(H,16,19)(H,15,17,20)/b10-7+
InChIKeyQCJDJUOPKBCPSU-JXMROGBWSA-N
MW319.34 g/mol
LogP0.92
Rot. Bonds3

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

methyl (2E)-2-[2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 136690348) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is methyl (2E)-2-[2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID136690348
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Namemethyl (2E)-2-[2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/SC(=NNC(=O)c2ccccc2C)NC1=O
InChIInChI=1S/C14H13N3O4S/c1-8-5-3-4-6-9(8)12(19)16-17-14-15-13(20)10(22-14)7-11(18)21-2/h3-7H,1-2H3,(H,16,19)(H,15,17,20)/b10-7+
InChIKeyQCJDJUOPKBCPSU-JXMROGBWSA-N
XLogP0.92
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
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 (2Z)-[2-{[(4-methylphenyl)carbonyl]amino}-4-oxo-1,3-thiazol-5(4H)-ylidene]ethanoate
CID 135408458
(E)-methyl 2-(2-(4-fluorobenzamido)-4-oxothiazol-5(4H)-ylidene)acetate
CID 135461890
Benzoic acid [4-oxo-thiazolidin-(2E)-ylidene]-hydrazide
CID 135759036
(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
methyl (2Z)-{2-[(biphenyl-4-ylcarbonyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene}ethanoate
CID 135489775
(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 (2Z)-2-[2-[(4-fluorobenzoyl)amino]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 135461891
methyl (2E)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 136661580

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 136690348) is methyl (2E)-2-[2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/SC(=NNC(=O)c2ccccc2C)NC1=O.
What is the InChIKey of methyl (2E)-2-[2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is QCJDJUOPKBCPSU-JXMROGBWSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-8-5-3-4-6-9(8)12(19)16-17-14-15-13(20)10(22-14)7-11(18)21-2/h3-7H,1-2H3,(H,16,19)(H,15,17,20)/b10-7+.
What are the key properties of methyl (2E)-2-[2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 319.34 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 136690348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).