13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one

C21H30N2O2S — CID 163944032

IUPAC13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one
SMILESO=C1C(C2=NC3=C(CCCC3)SN2)=C(O)C2CCCCCCCCC1C2
InChIInChI=1S/C21H30N2O2S/c24-19-14-9-5-3-1-2-4-6-10-15(13-14)20(25)18(19)21-22-16-11-7-8-12-17(16)26-23-21/h14-15,24H,1-13H2,(H,22,23)
InChIKeyRTNIFGWECVXPGS-UHFFFAOYSA-N
MW374.55 g/mol
LogP5.57
Rot. Bonds1

About 13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one

13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one (PubChem CID 163944032) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one.

Molecular Properties

Compound Name13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one
PubChem CID163944032
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one
SMILESO=C1C(C2=NC3=C(CCCC3)SN2)=C(O)C2CCCCCCCCC1C2
InChIInChI=1S/C21H30N2O2S/c24-19-14-9-5-3-1-2-4-6-10-15(13-14)20(25)18(19)21-22-16-11-7-8-12-17(16)26-23-21/h14-15,24H,1-13H2,(H,22,23)
InChIKeyRTNIFGWECVXPGS-UHFFFAOYSA-N
XLogP5.57
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one with MolForge

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Related Compounds

9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione
CID 163619345
tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone
CID 155116648
(1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667828
(1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667772
bicyclo[3.3.1]nonane-2,3,4-trione
CID 91546154
(1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 147997086
bicyclo[7.3.1]tridecane-10,12-dione
CID 86112155
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione
CID 68535573
tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone
CID 139469180
5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione
CID 4830187
ethyl 5-cycloheptyl-2H-triazole-4-carboxylate
CID 165488917
4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
CID 76807968

Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one?
The IUPAC name of 13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one (CID 163944032) is 13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one.
What is the SMILES notation for 13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one?
The canonical SMILES for 13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one is O=C1C(C2=NC3=C(CCCC3)SN2)=C(O)C2CCCCCCCCC1C2.
What is the InChIKey of 13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one?
The InChIKey is RTNIFGWECVXPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c24-19-14-9-5-3-1-2-4-6-10-15(13-14)20(25)18(19)21-22-16-11-7-8-12-17(16)26-23-21/h14-15,24H,1-13H2,(H,22,23).
What are the key properties of 13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one?
13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one has a molecular weight of 374.55 g/mol, XLogP of 5.57, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-12-(5,6,7,8-tetrahydro-2H-1,2,4-benzothiadiazin-3-yl)bicyclo[8.3.1]tetradec-12-en-11-one is sourced from PubChem (CID 163944032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).