2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid

C13H14N2O3S2 — CID 739266

IUPAC2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSC[C@H]1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H14N2O3S2/c16-11(17)8-20-7-10-12(18)15(13(19)14-10)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,16,17)/t10-/m1/s1
InChIKeyPBYDWVDWQXEJAI-SNVBAGLBSA-N
MW310.40 g/mol
LogP1.09
Rot. Bonds6

About 2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid

2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid (PubChem CID 739266) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid
PubChem CID739266
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSC[C@H]1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H14N2O3S2/c16-11(17)8-20-7-10-12(18)15(13(19)14-10)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,16,17)/t10-/m1/s1
InChIKeyPBYDWVDWQXEJAI-SNVBAGLBSA-N
XLogP1.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 7129188
3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one
CID 3619280
5-(2-hydroxyethylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 101013104
3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione
CID 106509603
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
5-[(4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 73321398
2-[(4R)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid
CID 124676635
3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 17394339
2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid
CID 11324976
3-[(4R)-1-[(3-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 125284795
methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531710
2-[(4R)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-yl]acetic acid
CID 124676639

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid (CID 739266) is 2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid is O=C(O)CSC[C@H]1NC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid?
The InChIKey is PBYDWVDWQXEJAI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c16-11(17)8-20-7-10-12(18)15(13(19)14-10)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,16,17)/t10-/m1/s1.
What are the key properties of 2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid?
2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid has a molecular weight of 310.40 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 739266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).