3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione

C20H16N2O3S — CID 20921777

IUPAC3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione
SMILESCCc1ccc(Nc2c(-c3ccc4c(c3)SCC(=O)N4)c(=O)c2=O)cc1
InChIInChI=1S/C20H16N2O3S/c1-2-11-3-6-13(7-4-11)21-18-17(19(24)20(18)25)12-5-8-14-15(9-12)26-10-16(23)22-14/h3-9,21H,2,10H2,1H3,(H,22,23)
InChIKeyCZXAMLOUICTFJN-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.30
Rot. Bonds4

About 3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione

3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione (PubChem CID 20921777) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione
PubChem CID20921777
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione
SMILESCCc1ccc(Nc2c(-c3ccc4c(c3)SCC(=O)N4)c(=O)c2=O)cc1
InChIInChI=1S/C20H16N2O3S/c1-2-11-3-6-13(7-4-11)21-18-17(19(24)20(18)25)12-5-8-14-15(9-12)26-10-16(23)22-14/h3-9,21H,2,10H2,1H3,(H,22,23)
InChIKeyCZXAMLOUICTFJN-UHFFFAOYSA-N
XLogP3.30
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione (CID 20921777) is 3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione is CCc1ccc(Nc2c(-c3ccc4c(c3)SCC(=O)N4)c(=O)c2=O)cc1.
What is the InChIKey of 3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is CZXAMLOUICTFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-2-11-3-6-13(7-4-11)21-18-17(19(24)20(18)25)12-5-8-14-15(9-12)26-10-16(23)22-14/h3-9,21H,2,10H2,1H3,(H,22,23).
What are the key properties of 3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione?
3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 364.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylanilino)-4-(3-oxo-4H-1,4-benzothiazin-7-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20921777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).