(9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one

C16H9ClN2O4S — CID 97496830

IUPAC(9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
SMILESO=C1C[C@@H](c2cc(Cl)c3c(c2)OCO3)c2c(ccc3nsnc23)O1
InChIInChI=1S/C16H9ClN2O4S/c17-9-3-7(4-12-16(9)22-6-21-12)8-5-13(20)23-11-2-1-10-15(14(8)11)19-24-18-10/h1-4,8H,5-6H2/t8-/m0/s1
InChIKeyNHXWTFXZLQMILQ-QMMMGPOBSA-N
MW360.78 g/mol
LogP3.51
Rot. Bonds1

About (9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one

(9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one (PubChem CID 97496830) has the molecular formula C16H9ClN2O4S and a molecular weight of 360.78 g/mol. Its IUPAC name is (9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one.

Molecular Properties

Compound Name(9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
PubChem CID97496830
Molecular FormulaC16H9ClN2O4S
Molecular Weight360.78 g/mol
Exact Mass360.00
IUPAC Name(9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
SMILESO=C1C[C@@H](c2cc(Cl)c3c(c2)OCO3)c2c(ccc3nsnc23)O1
InChIInChI=1S/C16H9ClN2O4S/c17-9-3-7(4-12-16(9)22-6-21-12)8-5-13(20)23-11-2-1-10-15(14(8)11)19-24-18-10/h1-4,8H,5-6H2/t8-/m0/s1
InChIKeyNHXWTFXZLQMILQ-QMMMGPOBSA-N
XLogP3.51
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 97496522
(9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 97489387
9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 75489160
9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 75490333
(9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
CID 136811438
9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 75489677
(10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
CID 97487849
4-(7-chloro-1,3-benzodioxol-5-yl)-7-methyl-4,6-dihydro-3H-pyrano[3,2-c]pyridine-2,5-dione
CID 71703159
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
3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid
CID 75489800
(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 6540066

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The IUPAC name of (9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one (CID 97496830) is (9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one.
What is the SMILES notation for (9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The canonical SMILES for (9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one is O=C1C[C@@H](c2cc(Cl)c3c(c2)OCO3)c2c(ccc3nsnc23)O1.
What is the InChIKey of (9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The InChIKey is NHXWTFXZLQMILQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H9ClN2O4S/c17-9-3-7(4-12-16(9)22-6-21-12)8-5-13(20)23-11-2-1-10-15(14(8)11)19-24-18-10/h1-4,8H,5-6H2/t8-/m0/s1.
What are the key properties of (9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
(9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one has a molecular weight of 360.78 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one is sourced from PubChem (CID 97496830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).