(9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one

C15H8ClFN2O2S — CID 97496522

IUPAC(9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
SMILESO=C1C[C@@H](c2ccc(F)c(Cl)c2)c2c(ccc3nsnc23)O1
InChIInChI=1S/C15H8ClFN2O2S/c16-9-5-7(1-2-10(9)17)8-6-13(20)21-12-4-3-11-15(14(8)12)19-22-18-11/h1-5,8H,6H2/t8-/m0/s1
InChIKeyJVQKCFYJJYGRNL-QMMMGPOBSA-N
MW334.76 g/mol
LogP3.92
Rot. Bonds1

About (9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one

(9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one (PubChem CID 97496522) has the molecular formula C15H8ClFN2O2S and a molecular weight of 334.76 g/mol. Its IUPAC name is (9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one.

Molecular Properties

Compound Name(9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
PubChem CID97496522
Molecular FormulaC15H8ClFN2O2S
Molecular Weight334.76 g/mol
Exact Mass334.00
IUPAC Name(9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
SMILESO=C1C[C@@H](c2ccc(F)c(Cl)c2)c2c(ccc3nsnc23)O1
InChIInChI=1S/C15H8ClFN2O2S/c16-9-5-7(1-2-10(9)17)8-6-13(20)21-12-4-3-11-15(14(8)12)19-22-18-11/h1-5,8H,6H2/t8-/m0/s1
InChIKeyJVQKCFYJJYGRNL-QMMMGPOBSA-N
XLogP3.92
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 75489160
(9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 97496830
9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 75489677
(9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 97489387
9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 75490333
2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide
CID 75489722
9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 75488844
4-(3-chloro-4-fluorophenyl)-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione
CID 75489167
3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid
CID 75489800
(3S)-3-(3-chloro-4-fluorophenyl)-2,3-dihydroinden-1-one
CID 129405671
(4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one
CID 126418948
(9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
CID 136699388

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The IUPAC name of (9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one (CID 97496522) is (9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one.
What is the SMILES notation for (9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The canonical SMILES for (9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one is O=C1C[C@@H](c2ccc(F)c(Cl)c2)c2c(ccc3nsnc23)O1.
What is the InChIKey of (9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The InChIKey is JVQKCFYJJYGRNL-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H8ClFN2O2S/c16-9-5-7(1-2-10(9)17)8-6-13(20)21-12-4-3-11-15(14(8)12)19-22-18-11/h1-5,8H,6H2/t8-/m0/s1.
What are the key properties of (9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
(9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one has a molecular weight of 334.76 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one is sourced from PubChem (CID 97496522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).