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

C16H18FNS — CID 142358274

IUPAC2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
SMILESC=C/C(=C\C=C(/C)F)c1nc2c(s1)=C(C)CCC=2C
InChIInChI=1S/C16H18FNS/c1-5-13(9-8-12(4)17)16-18-14-10(2)6-7-11(3)15(14)19-16/h5,8-9H,1,6-7H2,2-4H3/b12-8+,13-9+
InChIKeyFHJTUMNUXLKEEL-QHKWOANTSA-N
MW275.39 g/mol
LogP3.72
Rot. Bonds3

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

2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole (PubChem CID 142358274) has the molecular formula C16H18FNS and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
PubChem CID142358274
Molecular FormulaC16H18FNS
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Name2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
SMILESC=C/C(=C\C=C(/C)F)c1nc2c(s1)=C(C)CCC=2C
InChIInChI=1S/C16H18FNS/c1-5-13(9-8-12(4)17)16-18-14-10(2)6-7-11(3)15(14)19-16/h5,8-9H,1,6-7H2,2-4H3/b12-8+,13-9+
InChIKeyFHJTUMNUXLKEEL-QHKWOANTSA-N
XLogP3.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,7-Dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole
CID 162613636
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
2-[(1E,7Z)-5-bromocycloocta-1,4,7-trien-1-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
CID 142394292
5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane
CID 142394294
5,5-Dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole
CID 143039092
ethane;(4E)-5-methylidene-2-[(3E,5Z)-5-methylocta-1,3,5,7-tetraen-4-yl]-4-[(Z)-3-methylpent-3-enylidene]-1,3-thiazole
CID 144513129
(4E,5E)-2-cyclohexa-1,3-dien-1-yl-4,5-di(ethylidene)-1,3-thiazole
CID 163629756
5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine
CID 142394295
(4E)-5-methylidene-2-[(3E,5Z)-5-methylocta-1,3,5,7-tetraen-4-yl]-4-[(Z)-3-methylpent-3-enylidene]-1,3-thiazole
CID 144513130

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
The IUPAC name of 2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole (CID 142358274) is 2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole is C=C/C(=C\C=C(/C)F)c1nc2c(s1)=C(C)CCC=2C.
What is the InChIKey of 2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
The InChIKey is FHJTUMNUXLKEEL-QHKWOANTSA-N. The full InChI is InChI=1S/C16H18FNS/c1-5-13(9-8-12(4)17)16-18-14-10(2)6-7-11(3)15(14)19-16/h5,8-9H,1,6-7H2,2-4H3/b12-8+,13-9+.
What are the key properties of 2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole?
2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole has a molecular weight of 275.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole is sourced from PubChem (CID 142358274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).