(3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate

C18H17NO3S — CID 70449738

IUPAC(3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate
SMILESCCOC(=O)OC1=C(Cc2ccccc2)Nc2ccccc2S1
InChIInChI=1S/C18H17NO3S/c1-2-21-18(20)22-17-15(12-13-8-4-3-5-9-13)19-14-10-6-7-11-16(14)23-17/h3-11,19H,2,12H2,1H3
InChIKeyATPRBJPDTQNILL-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.79
Rot. Bonds4

About (3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate

(3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate (PubChem CID 70449738) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate.

Molecular Properties

Compound Name(3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate
PubChem CID70449738
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name(3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate
SMILESCCOC(=O)OC1=C(Cc2ccccc2)Nc2ccccc2S1
InChIInChI=1S/C18H17NO3S/c1-2-21-18(20)22-17-15(12-13-8-4-3-5-9-13)19-14-10-6-7-11-16(14)23-17/h3-11,19H,2,12H2,1H3
InChIKeyATPRBJPDTQNILL-UHFFFAOYSA-N
XLogP4.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate?
The IUPAC name of (3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate (CID 70449738) is (3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate.
What is the SMILES notation for (3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate?
The canonical SMILES for (3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate is CCOC(=O)OC1=C(Cc2ccccc2)Nc2ccccc2S1.
What is the InChIKey of (3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate?
The InChIKey is ATPRBJPDTQNILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-2-21-18(20)22-17-15(12-13-8-4-3-5-9-13)19-14-10-6-7-11-16(14)23-17/h3-11,19H,2,12H2,1H3.
What are the key properties of (3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate?
(3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate has a molecular weight of 327.41 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate is sourced from PubChem (CID 70449738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).