4H-3,1-benzothiazin-2-ylcarbamic acid

C9H8N2O2S — CID 57475818

IUPAC4H-3,1-benzothiazin-2-ylcarbamic acid
SMILESO=C(O)NC1=Nc2ccccc2CS1
InChIInChI=1S/C9H8N2O2S/c12-9(13)11-8-10-7-4-2-1-3-6(7)5-14-8/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKeyZQDVNDWAXGUVLO-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.19
Rot. Bonds

About 4H-3,1-benzothiazin-2-ylcarbamic acid

4H-3,1-benzothiazin-2-ylcarbamic acid (PubChem CID 57475818) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 4H-3,1-benzothiazin-2-ylcarbamic acid.

Molecular Properties

Compound Name4H-3,1-benzothiazin-2-ylcarbamic acid
PubChem CID57475818
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name4H-3,1-benzothiazin-2-ylcarbamic acid
SMILESO=C(O)NC1=Nc2ccccc2CS1
InChIInChI=1S/C9H8N2O2S/c12-9(13)11-8-10-7-4-2-1-3-6(7)5-14-8/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKeyZQDVNDWAXGUVLO-UHFFFAOYSA-N
XLogP2.19
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4H-3,1-benzothiazin-2-ylcarbamic acid?
The IUPAC name of 4H-3,1-benzothiazin-2-ylcarbamic acid (CID 57475818) is 4H-3,1-benzothiazin-2-ylcarbamic acid.
What is the SMILES notation for 4H-3,1-benzothiazin-2-ylcarbamic acid?
The canonical SMILES for 4H-3,1-benzothiazin-2-ylcarbamic acid is O=C(O)NC1=Nc2ccccc2CS1.
What is the InChIKey of 4H-3,1-benzothiazin-2-ylcarbamic acid?
The InChIKey is ZQDVNDWAXGUVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c12-9(13)11-8-10-7-4-2-1-3-6(7)5-14-8/h1-4H,5H2,(H,10,11)(H,12,13).
What are the key properties of 4H-3,1-benzothiazin-2-ylcarbamic acid?
4H-3,1-benzothiazin-2-ylcarbamic acid has a molecular weight of 208.24 g/mol, XLogP of 2.19, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-3,1-benzothiazin-2-ylcarbamic acid is sourced from PubChem (CID 57475818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).