[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C19H18N2O4S2 — CID 8673568

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCSc1ccccc1NC(=O)COC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C19H18N2O4S2/c1-26-15-8-4-2-6-13(15)20-17(22)11-25-19(24)10-21-14-7-3-5-9-16(14)27-12-18(21)23/h2-9H,10-12H2,1H3,(H,20,22)
InChIKeyDTHISDNXYCNBCZ-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.03
Rot. Bonds6

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 8673568) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID8673568
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCSc1ccccc1NC(=O)COC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C19H18N2O4S2/c1-26-15-8-4-2-6-13(15)20-17(22)11-25-19(24)10-21-14-7-3-5-9-16(14)27-12-18(21)23/h2-9H,10-12H2,1H3,(H,20,22)
InChIKeyDTHISDNXYCNBCZ-UHFFFAOYSA-N
XLogP3.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 8673568) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is CSc1ccccc1NC(=O)COC(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is DTHISDNXYCNBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-26-15-8-4-2-6-13(15)20-17(22)11-25-19(24)10-21-14-7-3-5-9-16(14)27-12-18(21)23/h2-9H,10-12H2,1H3,(H,20,22).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 402.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 8673568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).