4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole

C19H25NS — CID 142358276

IUPAC4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole
SMILESC=C/C=C(\C=C/CC(C)C)c1nc2c(s1)=C(C)CCC=2C
InChIInChI=1S/C19H25NS/c1-6-8-16(10-7-9-13(2)3)19-20-17-14(4)11-12-15(5)18(17)21-19/h6-8,10,13H,1,9,11-12H2,2-5H3/b10-7-,16-8+
InChIKeyLYVBTUILUZVXHL-AREXIAQWSA-N
MW299.48 g/mol
LogP4.45
Rot. Bonds5

About 4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole

4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole (PubChem CID 142358276) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is 4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole
PubChem CID142358276
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC Name4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole
SMILESC=C/C=C(\C=C/CC(C)C)c1nc2c(s1)=C(C)CCC=2C
InChIInChI=1S/C19H25NS/c1-6-8-16(10-7-9-13(2)3)19-20-17-14(4)11-12-15(5)18(17)21-19/h6-8,10,13H,1,9,11-12H2,2-5H3/b10-7-,16-8+
InChIKeyLYVBTUILUZVXHL-AREXIAQWSA-N
XLogP4.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole with MolForge

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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-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole
CID 162613636
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
(4E,5Z)-5-butan-2-ylidene-2-prop-1-en-2-ylsulfanyl-4-(4-propylhept-1-en-3-ylidene)-3H-pyrrole
CID 167215602
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 4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole?
The IUPAC name of 4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole (CID 142358276) is 4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole.
What is the SMILES notation for 4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole?
The canonical SMILES for 4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole is C=C/C=C(\C=C/CC(C)C)c1nc2c(s1)=C(C)CCC=2C.
What is the InChIKey of 4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole?
The InChIKey is LYVBTUILUZVXHL-AREXIAQWSA-N. The full InChI is InChI=1S/C19H25NS/c1-6-8-16(10-7-9-13(2)3)19-20-17-14(4)11-12-15(5)18(17)21-19/h6-8,10,13H,1,9,11-12H2,2-5H3/b10-7-,16-8+.
What are the key properties of 4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole?
4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole has a molecular weight of 299.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole is sourced from PubChem (CID 142358276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).