tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile

C29H37N3O3S — CID 145064467

IUPACtert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile
SMILESC=Cc1ccc(-c2ccccc2C#N)cn1.CCC1CCC2C(C1)C(C)N(C(=O)OC(C)(C)C)S2=O
InChIInChI=1S/C15H27NO3S.C14H10N2/c1-6-11-7-8-13-12(9-11)10(2)16(20(13)18)14(17)19-15(3,4)5;1-2-13-8-7-12(10-16-13)14-6-4-3-5-11(14)9-15/h10-13H,6-9H2,1-5H3;2-8,10H,1H2
InChIKeyDQCSVZRUYUUGHR-UHFFFAOYSA-N
MW507.70 g/mol
LogP6.75
Rot. Bonds3

About tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile

tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile (PubChem CID 145064467) has the molecular formula C29H37N3O3S and a molecular weight of 507.70 g/mol. Its IUPAC name is tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile.

Molecular Properties

Compound Nametert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile
PubChem CID145064467
Molecular FormulaC29H37N3O3S
Molecular Weight507.70 g/mol
Exact Mass507.26
IUPAC Nametert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile
SMILESC=Cc1ccc(-c2ccccc2C#N)cn1.CCC1CCC2C(C1)C(C)N(C(=O)OC(C)(C)C)S2=O
InChIInChI=1S/C15H27NO3S.C14H10N2/c1-6-11-7-8-13-12(9-11)10(2)16(20(13)18)14(17)19-15(3,4)5;1-2-13-8-7-12(10-16-13)14-6-4-3-5-11(14)9-15/h10-13H,6-9H2,1-5H3;2-8,10H,1H2
InChIKeyDQCSVZRUYUUGHR-UHFFFAOYSA-N
XLogP6.75
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile with MolForge

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Related Compounds

1-[(5R)-6,6-difluoro-3,5-dimethyl-1-oxo-3,3a,4,5,7,7a-hexahydro-1,2-benzothiazol-2-yl]ethanone;2-(6-ethenyl-3-pyridinyl)benzonitrile
CID 145064486
2-[6-[(E)-2-[(1S,2R,3S)-5-hydroxy-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 23652260
2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-2H-isoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706650
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
tert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939422
2-[6-[(E)-2-[(3R,3aR,4R,5R,7aR)-5-ethyl-1,1-dihydroxy-2-(2-hydroxyethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 130338968
2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide
CID 71098626
2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706809
2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile
CID 143653912
(1S,2R,3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[[(2S,3R,4S)-2-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]methyl]-2,4,5-trimethylcyclohexane-1-carboxamide
CID 90705231
2-[6-[(E)-2-[(3aR,5S,6R,7S,7aS)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706822
2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91065803

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile?
The IUPAC name of tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile (CID 145064467) is tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile.
What is the SMILES notation for tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile?
The canonical SMILES for tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile is C=Cc1ccc(-c2ccccc2C#N)cn1.CCC1CCC2C(C1)C(C)N(C(=O)OC(C)(C)C)S2=O.
What is the InChIKey of tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile?
The InChIKey is DQCSVZRUYUUGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S.C14H10N2/c1-6-11-7-8-13-12(9-11)10(2)16(20(13)18)14(17)19-15(3,4)5;1-2-13-8-7-12(10-16-13)14-6-4-3-5-11(14)9-15/h10-13H,6-9H2,1-5H3;2-8,10H,1H2.
What are the key properties of tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile?
tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile has a molecular weight of 507.70 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethyl-3-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazole-2-carboxylate;2-(6-ethenyl-3-pyridinyl)benzonitrile is sourced from PubChem (CID 145064467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).