5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile

C26H20N6O3S2 — CID 23646704

IUPAC5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile
SMILESN#Cc1cc(C[C@H](Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O
InChIInChI=1S/C26H20N6O3S2/c27-14-16-11-15(9-10-17(16)23-13-24(33)32-37(23,34)35)12-21(25-28-18-5-1-2-6-19(18)29-25)31-26-30-20-7-3-4-8-22(20)36-26/h1-11,21,23H,12-13H2,(H,28,29)(H,30,31)(H,32,33)/t21-,23?/m0/s1
InChIKeyACQAZSOWCXPIAZ-BBQAJUCSSA-N
MW528.62 g/mol
LogP4.33
Rot. Bonds6

About 5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile

5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile (PubChem CID 23646704) has the molecular formula C26H20N6O3S2 and a molecular weight of 528.62 g/mol. Its IUPAC name is 5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile.

Molecular Properties

Compound Name5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile
PubChem CID23646704
Molecular FormulaC26H20N6O3S2
Molecular Weight528.62 g/mol
Exact Mass528.10
IUPAC Name5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile
SMILESN#Cc1cc(C[C@H](Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O
InChIInChI=1S/C26H20N6O3S2/c27-14-16-11-15(9-10-17(16)23-13-24(33)32-37(23,34)35)12-21(25-28-18-5-1-2-6-19(18)29-25)31-26-30-20-7-3-4-8-22(20)36-26/h1-11,21,23H,12-13H2,(H,28,29)(H,30,31)(H,32,33)/t21-,23?/m0/s1
InChIKeyACQAZSOWCXPIAZ-BBQAJUCSSA-N
XLogP4.33
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-((S)-1-(1H-benzo[d]imidazol-2-yl)-2-(4-((S)-1,1-dioxido-3-oxoisothiazolidin-5-yl)-3-methylphenyl)ethyl)benzenesulfonamide
CID 11226572
5-[4-[(2S)-2-(1H-Benzimidazol-2-yl)-2-(2-benzothiazolylamino)ethyl]-2-fluorophenyl]-3-isothiazolidinone 1,1-dioxide
CID 16659198
(5S)-5-{4-[(2S)-2-(1H-1,3-benzodiazol-2-yl)-2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]phenyl}-1$l^{6},2-thiazolidine-1,1,3-trione
CID 23646413
5-{4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]ethyl]phenyl}-1$l^{6},2-thiazolidine-1,1,3-trione
CID 23646699
5-{4-[(2S)-2-(1H-1,3-benzodiazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylphenyl}-1$l^{6},2-thiazolidine-1,1,3-trione
CID 23646705
(5S)-5-{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}isothiazolidin-3-one 1,1-dioxide
CID 9549199
(5S)-5-{4-[(2S)-2-(1H-1,3-benzodiazol-2-yl)-2-{[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino}ethyl]phenyl}-1$l^{6},2-thiazolidine-1,1,3-trione
CID 23646410
(5S)-5-{4-[(2S)-2-(1H-1,3-benzodiazol-2-yl)-2-{[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino}ethyl]phenyl}-1$l^{6},2-thiazolidine-1,1,3-trione
CID 23646416
5-{4-[(2S)-2-(1H-1,3-benzodiazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}-1$l^{6},2-thiazolidine-1,1,3-trione
CID 23646681
5-{4-[(2S)-2-(1H-1,3-benzodiazol-2-yl)-2-{[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino}ethyl]phenyl}-1$l^{6},2-thiazolidine-1,1,3-trione
CID 23646683
5-{4-[(2S)-2-(1H-1,3-benzodiazol-2-yl)-2-{[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino}ethyl]phenyl}-1$l^{6},2-thiazolidine-1,1,3-trione
CID 23646685
5-{4-[(2S)-2-(1H-1,3-benzodiazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]phenyl}-1$l^{6},2-thiazolidine-1,1,3-trione
CID 23646686

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile?
The IUPAC name of 5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile (CID 23646704) is 5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile.
What is the SMILES notation for 5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile?
The canonical SMILES for 5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile is N#Cc1cc(C[C@H](Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O.
What is the InChIKey of 5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile?
The InChIKey is ACQAZSOWCXPIAZ-BBQAJUCSSA-N. The full InChI is InChI=1S/C26H20N6O3S2/c27-14-16-11-15(9-10-17(16)23-13-24(33)32-37(23,34)35)12-21(25-28-18-5-1-2-6-19(18)29-25)31-26-30-20-7-3-4-8-22(20)36-26/h1-11,21,23H,12-13H2,(H,28,29)(H,30,31)(H,32,33)/t21-,23?/m0/s1.
What are the key properties of 5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile?
5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile has a molecular weight of 528.62 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzonitrile is sourced from PubChem (CID 23646704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).