5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

C18H18N4O3S — CID 58746553

IUPAC5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESN[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H18N4O3S/c19-13(18-20-14-3-1-2-4-15(14)21-18)9-11-5-7-12(8-6-11)16-10-17(23)22-26(16,24)25/h1-8,13,16H,9-10,19H2,(H,20,21)(H,22,23)/t13-,16?/m0/s1
InChIKeyWARPDRRFPMWIAS-KNVGNIICSA-N
MW370.43 g/mol
LogP1.70
Rot. Bonds4

About 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 58746553) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
PubChem CID58746553
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESN[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H18N4O3S/c19-13(18-20-14-3-1-2-4-15(14)21-18)9-11-5-7-12(8-6-11)16-10-17(23)22-26(16,24)25/h1-8,13,16H,9-10,19H2,(H,20,21)(H,22,23)/t13-,16?/m0/s1
InChIKeyWARPDRRFPMWIAS-KNVGNIICSA-N
XLogP1.70
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)
CID 161452304
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide
CID 58746849
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-1-phenylmethanesulfonamide
CID 58746581
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]cyclobutanecarboxamide
CID 58746615
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-chlorobenzenesulfonamide
CID 11671927
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-fluorobenzenesulfonamide
CID 23646427
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11607214
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide
CID 11520426
5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 23646686
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 11607043
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 11686117
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 23646435

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The IUPAC name of 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 58746553) is 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.
What is the SMILES notation for 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The canonical SMILES for 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The InChIKey is WARPDRRFPMWIAS-KNVGNIICSA-N. The full InChI is InChI=1S/C18H18N4O3S/c19-13(18-20-14-3-1-2-4-15(14)21-18)9-11-5-7-12(8-6-11)16-10-17(23)22-26(16,24)25/h1-8,13,16H,9-10,19H2,(H,20,21)(H,22,23)/t13-,16?/m0/s1.
What are the key properties of 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 370.43 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 58746553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).