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

C13H14N2O3S — CID 146674422

IUPACethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate
SMILES[H]/N=C1\NC(=O)C(Cc2ccc(C(=O)OCC)cc2)S1
InChIInChI=1S/C13H14N2O3S/c1-2-18-12(17)9-5-3-8(4-6-9)7-10-11(16)15-13(14)19-10/h3-6,10H,2,7H2,1H3,(H2,14,15,16)
InChIKeyDKQDNVYOYSRAJL-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.57
Rot. Bonds4

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

ethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate (PubChem CID 146674422) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate
PubChem CID146674422
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Nameethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate
SMILES[H]/N=C1\NC(=O)C(Cc2ccc(C(=O)OCC)cc2)S1
InChIInChI=1S/C13H14N2O3S/c1-2-18-12(17)9-5-3-8(4-6-9)7-10-11(16)15-13(14)19-10/h3-6,10H,2,7H2,1H3,(H2,14,15,16)
InChIKeyDKQDNVYOYSRAJL-UHFFFAOYSA-N
XLogP1.57
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-((2-imino-4-oxothiazolidin-5-yl)methyl)benzoate
CID 4546712
Methyl 4-((2-iminothiazolidin-3-yl)methyl)benzoat
CID 18558732
ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
CID 661729
4-[[(4-Oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester
CID 135546884
Methyl 4-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)benzoate
CID 22474624
Methyl 4-(((4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135438731
Methyl 4-[(carbamimidoylsulfanyl)methyl]benzoate hydrobromide
CID 2770503
ethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate
CID 15751799
Methyl 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]benzoate
CID 178315596
ethyl 4-{[(2Z)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl}benzoate
CID 6375151
methyl o-{[(S)-2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]methyl}benzoate
CID 175646563
Methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate
CID 1542467

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate (CID 146674422) is ethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate is [H]/N=C1\NC(=O)C(Cc2ccc(C(=O)OCC)cc2)S1.
What is the InChIKey of ethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate?
The InChIKey is DKQDNVYOYSRAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-18-12(17)9-5-3-8(4-6-9)7-10-11(16)15-13(14)19-10/h3-6,10H,2,7H2,1H3,(H2,14,15,16).
What are the key properties of ethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate?
ethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate has a molecular weight of 278.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate is sourced from PubChem (CID 146674422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).