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

C14H12N2O5S — CID 135408459

IUPACmethyl (2Z)-2-[2-(4-methoxybenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N/C(=O)c2ccc(OC)cc2)NC1=O
InChIInChI=1S/C14H12N2O5S/c1-20-9-5-3-8(4-6-9)12(18)15-14-16-13(19)10(22-14)7-11(17)21-2/h3-7H,1-2H3,(H,15,16,18,19)/b10-7-
InChIKeyCMINJRUCZHOFCH-YFHOEESVSA-N
MW320.33 g/mol
LogP1.11
Rot. Bonds3

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

methyl (2Z)-2-[2-(4-methoxybenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135408459) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is methyl (2Z)-2-[2-(4-methoxybenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[2-(4-methoxybenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135408459
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Namemethyl (2Z)-2-[2-(4-methoxybenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N/C(=O)c2ccc(OC)cc2)NC1=O
InChIInChI=1S/C14H12N2O5S/c1-20-9-5-3-8(4-6-9)12(18)15-14-16-13(19)10(22-14)7-11(17)21-2/h3-7H,1-2H3,(H,15,16,18,19)/b10-7-
InChIKeyCMINJRUCZHOFCH-YFHOEESVSA-N
XLogP1.11
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxybenzamide
CID 821601
N-(4,5-Dihydro-2-thiazolyl)-4-(1-methylethoxy)benzamide
CID 802126
4-methoxy-N-(3-methyl-2-thiazolylidene)benzamide
CID 2082412
Ethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate
CID 3341993
(E)-methyl 2-(2-(4-methoxybenzamido)-4-oxothiazol-5(4H)-ylidene)acetate
CID 135486323
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-methoxybenzamide
CID 669435
4-methoxy-N-(N'-methylcarbamimidoyl)benzamide
CID 10932667
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxybenzamide
CID 803179
N-(5,6-dihydroimidazo[2,1-c][1,2,4]dithiazol-3-ylidene)-4-methoxybenzamide
CID 9835741
N-[(4,5-Dihydro-thiazol-2-ylcarbamoyl)-methyl]-4-methoxy-benzamide
CID 891782
4-methoxy-N-(4,4,8-trimethyl-1-thia-3-azaspiro[4.5]dec-2-en-2-yl)benzamide
CID 134155099
methyl (2Z)-[2-{2-[(4-methoxyphenyl)carbonyl]hydrazinyl}-4-oxo-1,3-thiazol-5(4H)-ylidene]ethanoate
CID 135432757

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[2-(4-methoxybenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[2-(4-methoxybenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 135408459) is methyl (2Z)-2-[2-(4-methoxybenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[2-(4-methoxybenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[2-(4-methoxybenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N/C(=O)c2ccc(OC)cc2)NC1=O.
What is the InChIKey of methyl (2Z)-2-[2-(4-methoxybenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is CMINJRUCZHOFCH-YFHOEESVSA-N. The full InChI is InChI=1S/C14H12N2O5S/c1-20-9-5-3-8(4-6-9)12(18)15-14-16-13(19)10(22-14)7-11(17)21-2/h3-7H,1-2H3,(H,15,16,18,19)/b10-7-.
What are the key properties of methyl (2Z)-2-[2-(4-methoxybenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[2-(4-methoxybenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 320.33 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[2-(4-methoxybenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135408459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).