2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole

C18H21NS — CID 90727393

IUPAC2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole
SMILESC=CC(=CC(=C)CC(C)(C)C)c1nc2ccccc2s1
InChIInChI=1S/C18H21NS/c1-6-14(11-13(2)12-18(3,4)5)17-19-15-9-7-8-10-16(15)20-17/h6-11H,1-2,12H2,3-5H3
InChIKeyOERGAEHXUAACKB-UHFFFAOYSA-N
MW283.44 g/mol
LogP5.86
Rot. Bonds4

About 2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole

2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole (PubChem CID 90727393) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole
PubChem CID90727393
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole
SMILESC=CC(=CC(=C)CC(C)(C)C)c1nc2ccccc2s1
InChIInChI=1S/C18H21NS/c1-6-14(11-13(2)12-18(3,4)5)17-19-15-9-7-8-10-16(15)20-17/h6-11H,1-2,12H2,3-5H3
InChIKeyOERGAEHXUAACKB-UHFFFAOYSA-N
XLogP5.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.44
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole?
The IUPAC name of 2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole (CID 90727393) is 2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole is C=CC(=CC(=C)CC(C)(C)C)c1nc2ccccc2s1.
What is the InChIKey of 2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole?
The InChIKey is OERGAEHXUAACKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-6-14(11-13(2)12-18(3,4)5)17-19-15-9-7-8-10-16(15)20-17/h6-11H,1-2,12H2,3-5H3.
What are the key properties of 2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole?
2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole has a molecular weight of 283.44 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 90727393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).