7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one

C9H9NO2S — CID 115095138

IUPAC7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one
SMILESCOc1ccc2c(c1)SC(=O)CN2
InChIInChI=1S/C9H9NO2S/c1-12-6-2-3-7-8(4-6)13-9(11)5-10-7/h2-4,10H,5H2,1H3
InChIKeySZXRWNVKHTUHGY-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.74
Rot. Bonds1

About 7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one

7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one (PubChem CID 115095138) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one.

Molecular Properties

Compound Name7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one
PubChem CID115095138
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one
SMILESCOc1ccc2c(c1)SC(=O)CN2
InChIInChI=1S/C9H9NO2S/c1-12-6-2-3-7-8(4-6)13-9(11)5-10-7/h2-4,10H,5H2,1H3
InChIKeySZXRWNVKHTUHGY-UHFFFAOYSA-N
XLogP1.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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CID 118537045
8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115099183
7-methoxy-1,10-dihydropyrano[4,3-b][1,4]benzothiazin-4-one
CID 86343850
6-methoxy-1-benzothiophene-2,3-dione
CID 3440848
8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
CID 115099661
6-methoxy-3,4-dihydro-1,4-benzoxazin-2-one
CID 84656764
3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one
CID 146268788
6-methoxy-2,3-dihydro-1,2,3-benzothiadiazole
CID 22420669
7-methoxy-1,2-dihydro-1-benzazepine-3,5-dione
CID 139792157
6-methoxy-2,3-dihydro-1,2-benzothiazin-4-one
CID 57074015
6-methoxy-4H-1,2-benzothiazin-3-one
CID 67643031
2,8-dimethoxythianthrene
CID 71400378

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one?
The IUPAC name of 7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one (CID 115095138) is 7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one.
What is the SMILES notation for 7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one?
The canonical SMILES for 7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one is COc1ccc2c(c1)SC(=O)CN2.
What is the InChIKey of 7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one?
The InChIKey is SZXRWNVKHTUHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-12-6-2-3-7-8(4-6)13-9(11)5-10-7/h2-4,10H,5H2,1H3.
What are the key properties of 7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one?
7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one has a molecular weight of 195.24 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one is sourced from PubChem (CID 115095138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).