methyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate

C13H14N2O4S — CID 135512314

IUPACmethyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCOC(=O)CC1SC(=O)N/C1=N/c1ccc(OC)cc1
InChIInChI=1S/C13H14N2O4S/c1-18-9-5-3-8(4-6-9)14-12-10(7-11(16)19-2)20-13(17)15-12/h3-6,10H,7H2,1-2H3,(H,14,15,17)
InChIKeyBQZPUPFAJHQIQO-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.11
Rot. Bonds4

About methyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate

methyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 135512314) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate
PubChem CID135512314
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Namemethyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCOC(=O)CC1SC(=O)N/C1=N/c1ccc(OC)cc1
InChIInChI=1S/C13H14N2O4S/c1-18-9-5-3-8(4-6-9)14-12-10(7-11(16)19-2)20-13(17)15-12/h3-6,10H,7H2,1-2H3,(H,14,15,17)
InChIKeyBQZPUPFAJHQIQO-UHFFFAOYSA-N
XLogP2.11
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl {(4Z)-4-[(4-ethoxyphenyl)imino]-2-oxo-1,3-thiazolidin-5-yl}acetate
CID 135511624
(2Z)-2-[(4-ethoxyphenyl)imino]-1,3-thiazolidin-4-one
CID 135429736
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(4-methoxyphenyl)acetamide
CID 2892994
N~1~-(4-Methoxyphenyl)-2-[(6-methyl-4-oxo-4,5-dihydro-2-pyrimidinyl)sulfanyl]acetamide
CID 3244210
{2-[(4-Ethoxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135449192
methyl (2Z)-{2-[(4-methoxyphenyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene}ethanoate
CID 135468687
methyl {(4Z)-4-[(4-hydroxyphenyl)imino]-2-oxo-1,3-thiazolidin-5-yl}acetate
CID 135473525
2-(2-Amino-4-oxo-4,5-dihydrothiazol-5-yl)-N-(4-methoxyphenyl)acetamide
CID 137318193
2-amino-N-(4-methoxyphenyl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 2883659
N-(4-methoxyphenyl)-2-[(2E)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-yl]acetamide
CID 135473689
N-(4-methoxyphenyl)-2-{(2E)-2-[(4-methoxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}acetamide
CID 135427527
N-Ethyl-2-[(2E)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-YL]acetamide
CID 4027320

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of methyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate (CID 135512314) is methyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate is COC(=O)CC1SC(=O)N/C1=N/c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is BQZPUPFAJHQIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-18-9-5-3-8(4-6-9)14-12-10(7-11(16)19-2)20-13(17)15-12/h3-6,10H,7H2,1-2H3,(H,14,15,17).
What are the key properties of methyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate?
methyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 294.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-methoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135512314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).