6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione

C15H11FN2O2S — CID 511633

IUPAC6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione
SMILESCC1=C(Nc2ccc(F)cc2)C(=O)c2sc(C)nc2C1=O
InChIInChI=1S/C15H11FN2O2S/c1-7-11(18-10-5-3-9(16)4-6-10)14(20)15-12(13(7)19)17-8(2)21-15/h3-6,18H,1-2H3
InChIKeyFGHDCBIIMSIWPV-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.36
Rot. Bonds2

About 6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione

6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione (PubChem CID 511633) has the molecular formula C15H11FN2O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is 6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione
PubChem CID511633
Molecular FormulaC15H11FN2O2S
Molecular Weight302.33 g/mol
Exact Mass302.05
IUPAC Name6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione
SMILESCC1=C(Nc2ccc(F)cc2)C(=O)c2sc(C)nc2C1=O
InChIInChI=1S/C15H11FN2O2S/c1-7-11(18-10-5-3-9(16)4-6-10)14(20)15-12(13(7)19)17-8(2)21-15/h3-6,18H,1-2H3
InChIKeyFGHDCBIIMSIWPV-UHFFFAOYSA-N
XLogP3.36
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
The IUPAC name of 6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione (CID 511633) is 6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione is CC1=C(Nc2ccc(F)cc2)C(=O)c2sc(C)nc2C1=O.
What is the InChIKey of 6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
The InChIKey is FGHDCBIIMSIWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2S/c1-7-11(18-10-5-3-9(16)4-6-10)14(20)15-12(13(7)19)17-8(2)21-15/h3-6,18H,1-2H3.
What are the key properties of 6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione has a molecular weight of 302.33 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoroanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 511633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).