2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid

C12H13N3O4S — CID 120550099

IUPAC2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H13N3O4S/c16-10(5-20-6-11(17)18)13-4-7-1-2-8-9(3-7)15-12(19)14-8/h1-3H,4-6H2,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyMOYSDANWXCAQAG-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.29
Rot. Bonds6

About 2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid

2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid (PubChem CID 120550099) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid
PubChem CID120550099
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H13N3O4S/c16-10(5-20-6-11(17)18)13-4-7-1-2-8-9(3-7)15-12(19)14-8/h1-3H,4-6H2,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyMOYSDANWXCAQAG-UHFFFAOYSA-N
XLogP0.29
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid with MolForge

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Related Compounds

4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid
CID 82501247
N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-2-phenylacetamide
CID 110785246
1-benzyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]urea
CID 110775421
2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 114331303
N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-3-phenylbutanamide
CID 155518930
2-methyl-2-(methylamino)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide
CID 115165741
2-amino-3-hydroxy-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide
CID 115179889
3-(3-methylphenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide
CID 110785273
2-(3-methoxyphenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]acetamide
CID 110785285
2,3,4-trifluoro-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide
CID 75503771
3-(furan-2-yl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-3-phenylpropanamide
CID 91776883
2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569186

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid (CID 120550099) is 2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid?
The InChIKey is MOYSDANWXCAQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-10(5-20-6-11(17)18)13-4-7-1-2-8-9(3-7)15-12(19)14-8/h1-3H,4-6H2,(H,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid has a molecular weight of 295.32 g/mol, XLogP of 0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid is sourced from PubChem (CID 120550099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).