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

C14H12N2O4S — CID 135408458

IUPACmethyl (2Z)-2-[2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N/C(=O)c2ccc(C)cc2)NC1=O
InChIInChI=1S/C14H12N2O4S/c1-8-3-5-9(6-4-8)12(18)15-14-16-13(19)10(21-14)7-11(17)20-2/h3-7H,1-2H3,(H,15,16,18,19)/b10-7-
InChIKeyBBHQYYGYUMKDSG-YFHOEESVSA-N
MW304.33 g/mol
LogP1.41
Rot. Bonds2

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

methyl (2Z)-2-[2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135408458) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is methyl (2Z)-2-[2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135408458
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Namemethyl (2Z)-2-[2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N/C(=O)c2ccc(C)cc2)NC1=O
InChIInChI=1S/C14H12N2O4S/c1-8-3-5-9(6-4-8)12(18)15-14-16-13(19)10(21-14)7-11(17)20-2/h3-7H,1-2H3,(H,15,16,18,19)/b10-7-
InChIKeyBBHQYYGYUMKDSG-YFHOEESVSA-N
XLogP1.41
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
CID 3656042
Ethyl 2-benzoylimino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 4456140
(E)-methyl 2-(2-(4-fluorobenzamido)-4-oxothiazol-5(4H)-ylidene)acetate
CID 135461890
N-(4-oxo-1,3-thiazolidin-2-ylidene)benzamide
CID 135444990
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
(E)-methyl 2-(2-(4-chlorobenzamido)-4-oxothiazol-5(4H)-ylidene)acetate
CID 135401627
methyl [2-[(3-chlorobenzoyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene]acetate
CID 135422654
Methyl 4-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)benzoate
CID 22474624
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

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 135408458) is methyl (2Z)-2-[2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N/C(=O)c2ccc(C)cc2)NC1=O.
What is the InChIKey of methyl (2Z)-2-[2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is BBHQYYGYUMKDSG-YFHOEESVSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-8-3-5-9(6-4-8)12(18)15-14-16-13(19)10(21-14)7-11(17)20-2/h3-7H,1-2H3,(H,15,16,18,19)/b10-7-.
What are the key properties of methyl (2Z)-2-[2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 304.33 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135408458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).