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

C13H13N3O4S — CID 140511252

IUPACmethyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
SMILES[H]/N=C1\NC(=O)C(CC(=O)Nc2ccccc2C(=O)OC)S1
InChIInChI=1S/C13H13N3O4S/c1-20-12(19)7-4-2-3-5-8(7)15-10(17)6-9-11(18)16-13(14)21-9/h2-5,9H,6H2,1H3,(H,15,17)(H2,14,16,18)
InChIKeyHWAHTQSAJJCKKB-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.97
Rot. Bonds4

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

methyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate (PubChem CID 140511252) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
PubChem CID140511252
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Namemethyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
SMILES[H]/N=C1\NC(=O)C(CC(=O)Nc2ccccc2C(=O)OC)S1
InChIInChI=1S/C13H13N3O4S/c1-20-12(19)7-4-2-3-5-8(7)15-10(17)6-9-11(18)16-13(14)21-9/h2-5,9H,6H2,1H3,(H,15,17)(H2,14,16,18)
InChIKeyHWAHTQSAJJCKKB-UHFFFAOYSA-N
XLogP0.97
TPSA108.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 2242136
N-(2,5-dichlorophenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 138376746
N-(3-chloro-4-methoxyphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 137318984
2-imino-5-phenacyl-1,3-thiazolidin-4-one
CID 138978177
2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 86261442
2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 154776623
N-(3,5-dichlorophenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 171128042
N-(4,5-dimethylthiophen-2-yl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 175905532
2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 138376642
ethyl 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
CID 2918421
ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 1188525
N-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 140511238

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate (CID 140511252) is methyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate is [H]/N=C1\NC(=O)C(CC(=O)Nc2ccccc2C(=O)OC)S1.
What is the InChIKey of methyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
The InChIKey is HWAHTQSAJJCKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-20-12(19)7-4-2-3-5-8(7)15-10(17)6-9-11(18)16-13(14)21-9/h2-5,9H,6H2,1H3,(H,15,17)(H2,14,16,18).
What are the key properties of methyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
methyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate has a molecular weight of 307.33 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate is sourced from PubChem (CID 140511252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).