5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione

C16H15FN2O2S — CID 143772250

IUPAC5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione
SMILESCC1=C(C)C(=O)C(Nc2nc3ccc(F)cc3s2)CCC1=O
InChIInChI=1S/C16H15FN2O2S/c1-8-9(2)15(21)12(5-6-13(8)20)19-16-18-11-4-3-10(17)7-14(11)22-16/h3-4,7,12H,5-6H2,1-2H3,(H,18,19)
InChIKeyRNWPKRKUGVWIME-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.48
Rot. Bonds2

About 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione

5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione (PubChem CID 143772250) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione.

Molecular Properties

Compound Name5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione
PubChem CID143772250
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione
SMILESCC1=C(C)C(=O)C(Nc2nc3ccc(F)cc3s2)CCC1=O
InChIInChI=1S/C16H15FN2O2S/c1-8-9(2)15(21)12(5-6-13(8)20)19-16-18-11-4-3-10(17)7-14(11)22-16/h3-4,7,12H,5-6H2,1-2H3,(H,18,19)
InChIKeyRNWPKRKUGVWIME-UHFFFAOYSA-N
XLogP3.48
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione?
The IUPAC name of 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione (CID 143772250) is 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione.
What is the SMILES notation for 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione?
The canonical SMILES for 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione is CC1=C(C)C(=O)C(Nc2nc3ccc(F)cc3s2)CCC1=O.
What is the InChIKey of 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione?
The InChIKey is RNWPKRKUGVWIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-8-9(2)15(21)12(5-6-13(8)20)19-16-18-11-4-3-10(17)7-14(11)22-16/h3-4,7,12H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione?
5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione has a molecular weight of 318.37 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,3-dimethylcyclohept-2-ene-1,4-dione is sourced from PubChem (CID 143772250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).