2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole

C18H15NS2 — CID 58174601

IUPAC2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole
SMILESC=C1CCC(C)=C1Sc1nc2ccc3ccccc3c2s1
InChIInChI=1S/C18H15NS2/c1-11-7-8-12(2)16(11)20-18-19-15-10-9-13-5-3-4-6-14(13)17(15)21-18/h3-6,9-10H,1,7-8H2,2H3
InChIKeyYAOLANQKRLGYRX-UHFFFAOYSA-N
MW309.46 g/mol
LogP6.17
Rot. Bonds2

About 2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole

2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole (PubChem CID 58174601) has the molecular formula C18H15NS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole
PubChem CID58174601
Molecular FormulaC18H15NS2
Molecular Weight309.46 g/mol
Exact Mass309.06
IUPAC Name2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole
SMILESC=C1CCC(C)=C1Sc1nc2ccc3ccccc3c2s1
InChIInChI=1S/C18H15NS2/c1-11-7-8-12(2)16(11)20-18-19-15-10-9-13-5-3-4-6-14(13)17(15)21-18/h3-6,9-10H,1,7-8H2,2H3
InChIKeyYAOLANQKRLGYRX-UHFFFAOYSA-N
XLogP6.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.46
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole?
The IUPAC name of 2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole (CID 58174601) is 2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole.
What is the SMILES notation for 2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole?
The canonical SMILES for 2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole is C=C1CCC(C)=C1Sc1nc2ccc3ccccc3c2s1.
What is the InChIKey of 2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole?
The InChIKey is YAOLANQKRLGYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NS2/c1-11-7-8-12(2)16(11)20-18-19-15-10-9-13-5-3-4-6-14(13)17(15)21-18/h3-6,9-10H,1,7-8H2,2H3.
What are the key properties of 2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole?
2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole has a molecular weight of 309.46 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylbenzo[g][1,3]benzothiazole is sourced from PubChem (CID 58174601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).