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

C12H12N2O3S — CID 175646563

IUPACmethyl 2-[[(5S)-2-imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
SMILES[H]/N=C1\NC(=O)[C@H](Cc2ccccc2C(=O)OC)S1
InChIInChI=1S/C12H12N2O3S/c1-17-11(16)8-5-3-2-4-7(8)6-9-10(15)14-12(13)18-9/h2-5,9H,6H2,1H3,(H2,13,14,15)/t9-/m0/s1
InChIKeyNKJWVPGBQASBFE-VIFPVBQESA-N
MW264.31 g/mol
LogP1.18
Rot. Bonds3

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

methyl 2-[[(5S)-2-imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate (PubChem CID 175646563) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-[[(5S)-2-imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(5S)-2-imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
PubChem CID175646563
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl 2-[[(5S)-2-imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
SMILES[H]/N=C1\NC(=O)[C@H](Cc2ccccc2C(=O)OC)S1
InChIInChI=1S/C12H12N2O3S/c1-17-11(16)8-5-3-2-4-7(8)6-9-10(15)14-12(13)18-9/h2-5,9H,6H2,1H3,(H2,13,14,15)/t9-/m0/s1
InChIKeyNKJWVPGBQASBFE-VIFPVBQESA-N
XLogP1.18
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(5S)-2-imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-((2-amino-4-oxo-4,5-dihydrothiazol-5-yl)methyl)benzoate
CID 4875364
Methyl 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]benzoate
CID 178315596
Ethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate
CID 146674422
Methyl 2-({[amino(imino)methyl]sulfanyl}methyl)benzoate
CID 1474118
Ethyl 2-(carbamimidoylsulfanylmethyl)benzoate
CID 2826299
[Amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride
CID 137298428
Methyl 2-[(2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)methyl]benzoate
CID 137832377
Amino{[2-(methoxycarbonyl)benzyl]sulfanyl}methaniminium bromide
CID 16413098
S-(2-Methoxycarbonylbenzyl)isothiourea.hydrochloride
CID 14275685
Methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate
CID 18323874
Methyl 3-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoate
CID 168574629
methyl 2-[[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]benzoate
CID 2526751

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5S)-2-imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[(5S)-2-imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate (CID 175646563) is methyl 2-[[(5S)-2-imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(5S)-2-imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[(5S)-2-imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate is [H]/N=C1\NC(=O)[C@H](Cc2ccccc2C(=O)OC)S1.
What is the InChIKey of methyl 2-[[(5S)-2-imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The InChIKey is NKJWVPGBQASBFE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-17-11(16)8-5-3-2-4-7(8)6-9-10(15)14-12(13)18-9/h2-5,9H,6H2,1H3,(H2,13,14,15)/t9-/m0/s1.
What are the key properties of methyl 2-[[(5S)-2-imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
methyl 2-[[(5S)-2-imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate has a molecular weight of 264.31 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5S)-2-imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate is sourced from PubChem (CID 175646563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).