2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole

C16H16BrNS — CID 142383894

IUPAC2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
SMILESCC1=c2nc(C3=CC=C(Br)CC=C3)sc2=C(C)CC1
InChIInChI=1S/C16H16BrNS/c1-10-6-7-11(2)15-14(10)18-16(19-15)12-4-3-5-13(17)9-8-12/h3-4,8-9H,5-7H2,1-2H3
InChIKeyAKICRSOPXSGHTG-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.90
Rot. Bonds1

About 2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole

2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole (PubChem CID 142383894) has the molecular formula C16H16BrNS and a molecular weight of 334.28 g/mol. Its IUPAC name is 2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
PubChem CID142383894
Molecular FormulaC16H16BrNS
Molecular Weight334.28 g/mol
Exact Mass333.02
IUPAC Name2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
SMILESCC1=c2nc(C3=CC=C(Br)CC=C3)sc2=C(C)CC1
InChIInChI=1S/C16H16BrNS/c1-10-6-7-11(2)15-14(10)18-16(19-15)12-4-3-5-13(17)9-8-12/h3-4,8-9H,5-7H2,1-2H3
InChIKeyAKICRSOPXSGHTG-UHFFFAOYSA-N
XLogP3.90
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromocyclohepta-1,3,6-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-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
CID 142394292
5,5-Dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole
CID 143039092

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
The IUPAC name of 2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole (CID 142383894) is 2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole is CC1=c2nc(C3=CC=C(Br)CC=C3)sc2=C(C)CC1.
What is the InChIKey of 2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
The InChIKey is AKICRSOPXSGHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNS/c1-10-6-7-11(2)15-14(10)18-16(19-15)12-4-3-5-13(17)9-8-12/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of 2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole has a molecular weight of 334.28 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole is sourced from PubChem (CID 142383894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).