(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile

C17H18N6OS2 — CID 135902945

IUPAC(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile
SMILESCC(C)Cn1nnnc1S[C@H](C)C(O)=C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C17H18N6OS2/c1-10(2)9-23-17(20-21-22-23)25-11(3)15(24)12(8-18)16-19-13-6-4-5-7-14(13)26-16/h4-7,10-11,24H,9H2,1-3H3/t11-/m1/s1
InChIKeyDAQYFOHFLVFISX-LLVKDONJSA-N
MW386.51 g/mol
LogP3.91
Rot. Bonds6

About (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile

(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile (PubChem CID 135902945) has the molecular formula C17H18N6OS2 and a molecular weight of 386.51 g/mol. Its IUPAC name is (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile.

Molecular Properties

Compound Name(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile
PubChem CID135902945
Molecular FormulaC17H18N6OS2
Molecular Weight386.51 g/mol
Exact Mass386.10
IUPAC Name(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile
SMILESCC(C)Cn1nnnc1S[C@H](C)C(O)=C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C17H18N6OS2/c1-10(2)9-23-17(20-21-22-23)25-11(3)15(24)12(8-18)16-19-13-6-4-5-7-14(13)26-16/h4-7,10-11,24H,9H2,1-3H3/t11-/m1/s1
InChIKeyDAQYFOHFLVFISX-LLVKDONJSA-N
XLogP3.91
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 135925661
(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
(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
(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)-4-chloro-3-hydroxypent-2-enenitrile
CID 135600385
(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
2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide
CID 135993432
(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
(Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135925540
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 135615709
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)propanamide
CID 51270256
3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 135881223

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile?
The IUPAC name of (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile (CID 135902945) is (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile.
What is the SMILES notation for (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile?
The canonical SMILES for (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile is CC(C)Cn1nnnc1S[C@H](C)C(O)=C(C#N)c1nc2ccccc2s1.
What is the InChIKey of (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile?
The InChIKey is DAQYFOHFLVFISX-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18N6OS2/c1-10(2)9-23-17(20-21-22-23)25-11(3)15(24)12(8-18)16-19-13-6-4-5-7-14(13)26-16/h4-7,10-11,24H,9H2,1-3H3/t11-/m1/s1.
What are the key properties of (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile?
(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile has a molecular weight of 386.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile is sourced from PubChem (CID 135902945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).