(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile

C21H16N4O2S2 — CID 135869821

IUPAC(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile
SMILESCc1ccccc1-c1nnc(S[C@H](C)C(O)=C(C#N)c2nc3ccccc3s2)o1
InChIInChI=1S/C21H16N4O2S2/c1-12-7-3-4-8-14(12)19-24-25-21(27-19)28-13(2)18(26)15(11-22)20-23-16-9-5-6-10-17(16)29-20/h3-10,13,26H,1-2H3/t13-/m1/s1
InChIKeyDGXBDBKTNKWMKW-CYBMUJFWSA-N
MW420.52 g/mol
LogP5.63
Rot. Bonds5

About (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile

(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile (PubChem CID 135869821) has the molecular formula C21H16N4O2S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile.

Molecular Properties

Compound Name(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile
PubChem CID135869821
Molecular FormulaC21H16N4O2S2
Molecular Weight420.52 g/mol
Exact Mass420.07
IUPAC Name(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile
SMILESCc1ccccc1-c1nnc(S[C@H](C)C(O)=C(C#N)c2nc3ccccc3s2)o1
InChIInChI=1S/C21H16N4O2S2/c1-12-7-3-4-8-14(12)19-24-25-21(27-19)28-13(2)18(26)15(11-22)20-23-16-9-5-6-10-17(16)29-20/h3-10,13,26H,1-2H3/t13-/m1/s1
InChIKeyDGXBDBKTNKWMKW-CYBMUJFWSA-N
XLogP5.63
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile
CID 135766833
(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile
CID 135600385
(Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 135911522
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pent-2-enenitrile
CID 135929118
(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile
CID 135902945
(Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 135925661
(4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile
CID 136810451
(Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 135979062
N-cyclopropyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78524477
(2S)-N-cyclopropyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7683068
(2R)-N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 51641173
(Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 135920915

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile?
The IUPAC name of (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile (CID 135869821) is (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile.
What is the SMILES notation for (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile?
The canonical SMILES for (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile is Cc1ccccc1-c1nnc(S[C@H](C)C(O)=C(C#N)c2nc3ccccc3s2)o1.
What is the InChIKey of (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile?
The InChIKey is DGXBDBKTNKWMKW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H16N4O2S2/c1-12-7-3-4-8-14(12)19-24-25-21(27-19)28-13(2)18(26)15(11-22)20-23-16-9-5-6-10-17(16)29-20/h3-10,13,26H,1-2H3/t13-/m1/s1.
What are the key properties of (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile?
(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile has a molecular weight of 420.52 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile is sourced from PubChem (CID 135869821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).