2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one

C18H15NOS — CID 90280981

IUPAC2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1nc2cc(C3CCc4ccccc4C3=O)ccc2s1
InChIInChI=1S/C18H15NOS/c1-11-19-16-10-13(7-9-17(16)21-11)15-8-6-12-4-2-3-5-14(12)18(15)20/h2-5,7,9-10,15H,6,8H2,1H3
InChIKeyRNSMLAKRAGFBQD-UHFFFAOYSA-N
MW293.39 g/mol
LogP4.52
Rot. Bonds1

About 2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one

2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 90280981) has the molecular formula C18H15NOS and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID90280981
Molecular FormulaC18H15NOS
Molecular Weight293.39 g/mol
Exact Mass293.09
IUPAC Name2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1nc2cc(C3CCc4ccccc4C3=O)ccc2s1
InChIInChI=1S/C18H15NOS/c1-11-19-16-10-13(7-9-17(16)21-11)15-8-6-12-4-2-3-5-14(12)18(15)20/h2-5,7,9-10,15H,6,8H2,1H3
InChIKeyRNSMLAKRAGFBQD-UHFFFAOYSA-N
XLogP4.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one (CID 90280981) is 2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one is Cc1nc2cc(C3CCc4ccccc4C3=O)ccc2s1.
What is the InChIKey of 2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is RNSMLAKRAGFBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NOS/c1-11-19-16-10-13(7-9-17(16)21-11)15-8-6-12-4-2-3-5-14(12)18(15)20/h2-5,7,9-10,15H,6,8H2,1H3.
What are the key properties of 2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one?
2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 293.39 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 90280981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).