2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid

C14H18N2O5S2 — CID 119241903

IUPAC2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C14H18N2O5S2/c17-13(18)10-22-7-5-15-14(19)11-3-1-4-12(9-11)16-6-2-8-23(16,20)21/h1,3-4,9H,2,5-8,10H2,(H,15,19)(H,17,18)
InChIKeyJYDSIODTKNKESC-UHFFFAOYSA-N
MW358.44 g/mol
LogP0.77
Rot. Bonds7

About 2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid

2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241903) has the molecular formula C14H18N2O5S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241903
Molecular FormulaC14H18N2O5S2
Molecular Weight358.44 g/mol
Exact Mass358.07
IUPAC Name2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C14H18N2O5S2/c17-13(18)10-22-7-5-15-14(19)11-3-1-4-12(9-11)16-6-2-8-23(16,20)21/h1,3-4,9H,2,5-8,10H2,(H,15,19)(H,17,18)
InChIKeyJYDSIODTKNKESC-UHFFFAOYSA-N
XLogP0.77
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(methylamino)propyl]benzamide
CID 119433279
N-(3-aminopropyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride
CID 119408150
N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride
CID 119620981
N-[2-(4-aminophenyl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 119549268
N-[2-(benzylamino)-2-oxoethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55676305
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537198
3-(1,1-dioxothiazinan-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 7659003
3-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-N-phenylbenzamide
CID 46475375
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 51328573
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-piperidin-3-ylethyl)benzamide
CID 119558574
3-(1,1-dioxothiazinan-2-yl)-N-(2-hydroxy-2-methylpropyl)benzamide
CID 110306771
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120944050

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid (CID 119241903) is 2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)c1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of 2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is JYDSIODTKNKESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S2/c17-13(18)10-22-7-5-15-14(19)11-3-1-4-12(9-11)16-6-2-8-23(16,20)21/h1,3-4,9H,2,5-8,10H2,(H,15,19)(H,17,18).
What are the key properties of 2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 358.44 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).