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

C13H12N2O3S — CID 163770907

IUPACmethyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate
SMILES[H]/N=C1\SC(=C)C(=O)N1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H12N2O3S/c1-8-11(16)15(13(14)19-8)7-9-3-5-10(6-4-9)12(17)18-2/h3-6,14H,1,7H2,2H3/b14-13-
InChIKeyMGIWZGKFNHSMGR-YPKPFQOOSA-N
MW276.32 g/mol
LogP2.00
Rot. Bonds3

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

methyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate (PubChem CID 163770907) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate
PubChem CID163770907
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Namemethyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate
SMILES[H]/N=C1\SC(=C)C(=O)N1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H12N2O3S/c1-8-11(16)15(13(14)19-8)7-9-3-5-10(6-4-9)12(17)18-2/h3-6,14H,1,7H2,2H3/b14-13-
InChIKeyMGIWZGKFNHSMGR-YPKPFQOOSA-N
XLogP2.00
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.00
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

methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide
CID 18558732
(5E)-3-benzyl-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-1,3-thiazolidin-4-one;methyl 4-(ethylamino)benzoate
CID 142264473
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
methyl 4-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]benzoate
CID 114512769
methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
CID 28942654
2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 23125144
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate
CID 155669339
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
methyl 4-[(4-ethenylpiperazin-1-yl)methyl]benzoate
CID 129109029
methyl 4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 124666334

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate (CID 163770907) is methyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate is [H]/N=C1\SC(=C)C(=O)N1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate?
The InChIKey is MGIWZGKFNHSMGR-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-8-11(16)15(13(14)19-8)7-9-3-5-10(6-4-9)12(17)18-2/h3-6,14H,1,7H2,2H3/b14-13-.
What are the key properties of methyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate?
methyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate has a molecular weight of 276.32 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate is sourced from PubChem (CID 163770907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).