2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole

C17H18BrNS — CID 142394292

IUPAC2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
SMILESCC1=c2nc(C3=C/CC=C(Br)C/C=C\3)sc2=C(C)CC1
InChIInChI=1S/C17H18BrNS/c1-11-9-10-12(2)16-15(11)19-17(20-16)13-5-3-7-14(18)8-4-6-13/h3,5-6,8H,4,7,9-10H2,1-2H3/b5-3-,13-6+,14-8?
InChIKeyOTKZFGUPFLEGBC-AGMDBBEZSA-N
MW348.31 g/mol
LogP4.29
Rot. Bonds1

About 2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole

2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole (PubChem CID 142394292) has the molecular formula C17H18BrNS and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
PubChem CID142394292
Molecular FormulaC17H18BrNS
Molecular Weight348.31 g/mol
Exact Mass347.03
IUPAC Name2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
SMILESCC1=c2nc(C3=C/CC=C(Br)C/C=C\3)sc2=C(C)CC1
InChIInChI=1S/C17H18BrNS/c1-11-9-10-12(2)16-15(11)19-17(20-16)13-5-3-7-14(18)8-4-6-13/h3,5-6,8H,4,7,9-10H2,1-2H3/b5-3-,13-6+,14-8?
InChIKeyOTKZFGUPFLEGBC-AGMDBBEZSA-N
XLogP4.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
CID 142358274
4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole
CID 142358276
2-(4-Bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
CID 142383894

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
The IUPAC name of 2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole (CID 142394292) is 2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole is CC1=c2nc(C3=C/CC=C(Br)C/C=C\3)sc2=C(C)CC1.
What is the InChIKey of 2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
The InChIKey is OTKZFGUPFLEGBC-AGMDBBEZSA-N. The full InChI is InChI=1S/C17H18BrNS/c1-11-9-10-12(2)16-15(11)19-17(20-16)13-5-3-7-14(18)8-4-6-13/h3,5-6,8H,4,7,9-10H2,1-2H3/b5-3-,13-6+,14-8?.
What are the key properties of 2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole has a molecular weight of 348.31 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole is sourced from PubChem (CID 142394292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).