7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one

C16H10FNO3S — CID 139048542

IUPAC7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one
SMILESCN1C(=O)c2c(c3ccccc3c3c(F)cccc23)S1(=O)=O
InChIInChI=1S/C16H10FNO3S/c1-18-16(19)14-11-7-4-8-12(17)13(11)9-5-2-3-6-10(9)15(14)22(18,20)21/h2-8H,1H3
InChIKeyTWDXJUGALNMULD-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.91
Rot. Bonds

About 7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one

7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one (PubChem CID 139048542) has the molecular formula C16H10FNO3S and a molecular weight of 315.32 g/mol. Its IUPAC name is 7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one.

Molecular Properties

Compound Name7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one
PubChem CID139048542
Molecular FormulaC16H10FNO3S
Molecular Weight315.32 g/mol
Exact Mass315.04
IUPAC Name7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one
SMILESCN1C(=O)c2c(c3ccccc3c3c(F)cccc23)S1(=O)=O
InChIInChI=1S/C16H10FNO3S/c1-18-16(19)14-11-7-4-8-12(17)13(11)9-5-2-3-6-10(9)15(14)22(18,20)21/h2-8H,1H3
InChIKeyTWDXJUGALNMULD-UHFFFAOYSA-N
XLogP2.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-Naphthalen-2-ylethyl)-1,2-benzothiazol-3-one
CID 155539553
2-(Naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 706849
2-[2-(Diethylamino)ethyl]-4,6-dimethyl-1,2-benzothiazol-3-one;naphthalene-2-sulfonic acid
CID 44290172
US10807982, Example 1
CID 122633741
(3S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 57343159
(3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 57343163
(3S)-5-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 57343164
1-[2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone
CID 89904308
5-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-2,3-dimethylbenzenesulfonamide
CID 50954150
2-(2,3,4,5,6-Pentafluorophenyl)sulfonylbenzo[e]isoindole-1,3-dione
CID 22098072
3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide
CID 171097918
2-Ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde
CID 173324070

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one?
The IUPAC name of 7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one (CID 139048542) is 7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one.
What is the SMILES notation for 7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one?
The canonical SMILES for 7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one is CN1C(=O)c2c(c3ccccc3c3c(F)cccc23)S1(=O)=O.
What is the InChIKey of 7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one?
The InChIKey is TWDXJUGALNMULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO3S/c1-18-16(19)14-11-7-4-8-12(17)13(11)9-5-2-3-6-10(9)15(14)22(18,20)21/h2-8H,1H3.
What are the key properties of 7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one?
7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one has a molecular weight of 315.32 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one is sourced from PubChem (CID 139048542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).