(3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone

C22H19NO5S — CID 21203823

IUPAC(3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone
SMILESCOc1ccc(C(=O)N2c3ccc(C)cc3-c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C22H19NO5S/c1-14-8-10-18-17(12-14)16-6-4-5-7-21(16)29(25,26)23(18)22(24)15-9-11-19(27-2)20(13-15)28-3/h4-13H,1-3H3
InChIKeyUYVNXKUYGKTNNW-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.03
Rot. Bonds3

About (3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone

(3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone (PubChem CID 21203823) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone
PubChem CID21203823
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name(3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone
SMILESCOc1ccc(C(=O)N2c3ccc(C)cc3-c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C22H19NO5S/c1-14-8-10-18-17(12-14)16-6-4-5-7-21(16)29(25,26)23(18)22(24)15-9-11-19(27-2)20(13-15)28-3/h4-13H,1-3H3
InChIKeyUYVNXKUYGKTNNW-UHFFFAOYSA-N
XLogP4.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-phenylmethanone
CID 3637684
(3-chlorophenyl)-(9-methoxy-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone
CID 21203814
(2-fluorophenyl)-(9-methoxy-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone
CID 21203809
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 70586777
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3,4-dimethoxyphenyl)-pyrazol-1-ylmethanone
CID 5058351
2-(2-methoxy-5-methylphenyl)benzamide
CID 66715055
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
(3,4-dimethoxyphenyl)-[3-hydroxy-2-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 20822839
3-(5-iododibenzothiophen-5-yl)-4-methoxybenzoic acid
CID 140636026

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone (CID 21203823) is (3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone is COc1ccc(C(=O)N2c3ccc(C)cc3-c3ccccc3S2(=O)=O)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone?
The InChIKey is UYVNXKUYGKTNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-14-8-10-18-17(12-14)16-6-4-5-7-21(16)29(25,26)23(18)22(24)15-9-11-19(27-2)20(13-15)28-3/h4-13H,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone?
(3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone has a molecular weight of 409.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone is sourced from PubChem (CID 21203823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).