2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one

C20H10N2O2S3 — CID 25133010

IUPAC2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one
SMILESO=c1sc(-c2ccc(-c3nc4ccccc4c(=O)s3)s2)nc2ccccc12
InChIInChI=1S/C20H10N2O2S3/c23-19-11-5-1-3-7-13(11)21-17(26-19)15-9-10-16(25-15)18-22-14-8-4-2-6-12(14)20(24)27-18/h1-10H
InChIKeyXLQYGCXXAKCLFT-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.02
Rot. Bonds2

About 2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one

2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one (PubChem CID 25133010) has the molecular formula C20H10N2O2S3 and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one.

Molecular Properties

Compound Name2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one
PubChem CID25133010
Molecular FormulaC20H10N2O2S3
Molecular Weight406.51 g/mol
Exact Mass405.99
IUPAC Name2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one
SMILESO=c1sc(-c2ccc(-c3nc4ccccc4c(=O)s3)s2)nc2ccccc12
InChIInChI=1S/C20H10N2O2S3/c23-19-11-5-1-3-7-13(11)21-17(26-19)15-9-10-16(25-15)18-22-14-8-4-2-6-12(14)20(24)27-18/h1-10H
InChIKeyXLQYGCXXAKCLFT-UHFFFAOYSA-N
XLogP5.02
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one?
The IUPAC name of 2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one (CID 25133010) is 2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one.
What is the SMILES notation for 2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one?
The canonical SMILES for 2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one is O=c1sc(-c2ccc(-c3nc4ccccc4c(=O)s3)s2)nc2ccccc12.
What is the InChIKey of 2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one?
The InChIKey is XLQYGCXXAKCLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N2O2S3/c23-19-11-5-1-3-7-13(11)21-17(26-19)15-9-10-16(25-15)18-22-14-8-4-2-6-12(14)20(24)27-18/h1-10H.
What are the key properties of 2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one?
2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one has a molecular weight of 406.51 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one is sourced from PubChem (CID 25133010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).