3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione

C19H12FNO2S — CID 166153984

IUPAC3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione
SMILESCC1=C(Cc2ccc3ncsc3c2)C(=O)c2cc(F)ccc2C1=O
InChIInChI=1S/C19H12FNO2S/c1-10-14(6-11-2-5-16-17(7-11)24-9-21-16)19(23)15-8-12(20)3-4-13(15)18(10)22/h2-5,7-9H,6H2,1H3
InChIKeyCKKAFTOOQULCGI-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.37
Rot. Bonds2

About 3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione

3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione (PubChem CID 166153984) has the molecular formula C19H12FNO2S and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione
PubChem CID166153984
Molecular FormulaC19H12FNO2S
Molecular Weight337.38 g/mol
Exact Mass337.06
IUPAC Name3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione
SMILESCC1=C(Cc2ccc3ncsc3c2)C(=O)c2cc(F)ccc2C1=O
InChIInChI=1S/C19H12FNO2S/c1-10-14(6-11-2-5-16-17(7-11)24-9-21-16)19(23)15-8-12(20)3-4-13(15)18(10)22/h2-5,7-9H,6H2,1H3
InChIKeyCKKAFTOOQULCGI-UHFFFAOYSA-N
XLogP4.37
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione?
The IUPAC name of 3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione (CID 166153984) is 3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione?
The canonical SMILES for 3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione is CC1=C(Cc2ccc3ncsc3c2)C(=O)c2cc(F)ccc2C1=O.
What is the InChIKey of 3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione?
The InChIKey is CKKAFTOOQULCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FNO2S/c1-10-14(6-11-2-5-16-17(7-11)24-9-21-16)19(23)15-8-12(20)3-4-13(15)18(10)22/h2-5,7-9H,6H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione?
3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione has a molecular weight of 337.38 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-ylmethyl)-6-fluoro-2-methylnaphthalene-1,4-dione is sourced from PubChem (CID 166153984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).