(4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile

C21H18N2O3S2 — CID 136810451

IUPAC(4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile
SMILESC[C@H](Sc1ccc2c(c1)OCCCO2)C(O)=C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C21H18N2O3S2/c1-13(27-14-7-8-17-18(11-14)26-10-4-9-25-17)20(24)15(12-22)21-23-16-5-2-3-6-19(16)28-21/h2-3,5-8,11,13,24H,4,9-10H2,1H3/t13-/m0/s1
InChIKeyJQFAODABUYJUFN-ZDUSSCGKSA-N
MW410.52 g/mol
LogP5.43
Rot. Bonds4

About (4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile

(4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile (PubChem CID 136810451) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile.

Molecular Properties

Compound Name(4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile
PubChem CID136810451
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name(4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile
SMILESC[C@H](Sc1ccc2c(c1)OCCCO2)C(O)=C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C21H18N2O3S2/c1-13(27-14-7-8-17-18(11-14)26-10-4-9-25-17)20(24)15(12-22)21-23-16-5-2-3-6-19(16)28-21/h2-3,5-8,11,13,24H,4,9-10H2,1H3/t13-/m0/s1
InChIKeyJQFAODABUYJUFN-ZDUSSCGKSA-N
XLogP5.43
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile
CID 135600385
(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
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 112778503
(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile
CID 135902945
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
(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6262224
(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-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 135920915
(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
(2S)-N-(2-cyanophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7976632
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile
CID 135469824

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile?
The IUPAC name of (4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile (CID 136810451) is (4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile.
What is the SMILES notation for (4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile?
The canonical SMILES for (4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile is C[C@H](Sc1ccc2c(c1)OCCCO2)C(O)=C(C#N)c1nc2ccccc2s1.
What is the InChIKey of (4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile?
The InChIKey is JQFAODABUYJUFN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-13(27-14-7-8-17-18(11-14)26-10-4-9-25-17)20(24)15(12-22)21-23-16-5-2-3-6-19(16)28-21/h2-3,5-8,11,13,24H,4,9-10H2,1H3/t13-/m0/s1.
What are the key properties of (4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile?
(4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile has a molecular weight of 410.52 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 136810451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).