[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

C25H17NO5S — CID 42980437

IUPAC[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESO=C(OCC(=O)N1CCSc2ccccc21)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H17NO5S/c27-21(26-12-13-32-20-11-4-3-10-19(20)26)14-31-25(30)18-9-5-8-17-22(18)24(29)16-7-2-1-6-15(16)23(17)28/h1-11H,12-14H2
InChIKeyHUQXYNKKIXUIQK-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.76
Rot. Bonds3

About [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 42980437) has the molecular formula C25H17NO5S and a molecular weight of 443.48 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID42980437
Molecular FormulaC25H17NO5S
Molecular Weight443.48 g/mol
Exact Mass443.08
IUPAC Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESO=C(OCC(=O)N1CCSc2ccccc21)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H17NO5S/c27-21(26-12-13-32-20-11-4-3-10-19(20)26)14-31-25(30)18-9-5-8-17-22(18)24(29)16-7-2-1-6-15(16)23(17)28/h1-11H,12-14H2
InChIKeyHUQXYNKKIXUIQK-UHFFFAOYSA-N
XLogP3.76
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523128
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 31150408
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523225
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate
CID 16524084
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 16525107
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519684
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521968
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969917
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521682
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501369

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (CID 42980437) is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is O=C(OCC(=O)N1CCSc2ccccc21)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is HUQXYNKKIXUIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO5S/c27-21(26-12-13-32-20-11-4-3-10-19(20)26)14-31-25(30)18-9-5-8-17-22(18)24(29)16-7-2-1-6-15(16)23(17)28/h1-11H,12-14H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 42980437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).