(5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one

C12H13NO4S — CID 57404478

IUPAC(5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one
SMILESO=C1c2ccccc2S[C@H]2[C@@H](O)[C@@H](O)[C@H](O)CN12
InChIInChI=1S/C12H13NO4S/c14-7-5-13-11(17)6-3-1-2-4-8(6)18-12(13)10(16)9(7)15/h1-4,7,9-10,12,14-16H,5H2/t7-,9+,10+,12+/m1/s1
InChIKeyQSTIQBJVDMSSEK-NKIYYHGXSA-N
MW267.31 g/mol
LogP-0.34
Rot. Bonds

About (5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one

(5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one (PubChem CID 57404478) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one.

Molecular Properties

Compound Name(5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one
PubChem CID57404478
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one
SMILESO=C1c2ccccc2S[C@H]2[C@@H](O)[C@@H](O)[C@H](O)CN12
InChIInChI=1S/C12H13NO4S/c14-7-5-13-11(17)6-3-1-2-4-8(6)18-12(13)10(16)9(7)15/h1-4,7,9-10,12,14-16H,5H2/t7-,9+,10+,12+/m1/s1
InChIKeyQSTIQBJVDMSSEK-NKIYYHGXSA-N
XLogP-0.34
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one?
The IUPAC name of (5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one (CID 57404478) is (5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one.
What is the SMILES notation for (5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one?
The canonical SMILES for (5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one is O=C1c2ccccc2S[C@H]2[C@@H](O)[C@@H](O)[C@H](O)CN12.
What is the InChIKey of (5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one?
The InChIKey is QSTIQBJVDMSSEK-NKIYYHGXSA-N. The full InChI is InChI=1S/C12H13NO4S/c14-7-5-13-11(17)6-3-1-2-4-8(6)18-12(13)10(16)9(7)15/h1-4,7,9-10,12,14-16H,5H2/t7-,9+,10+,12+/m1/s1.
What are the key properties of (5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one?
(5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one has a molecular weight of 267.31 g/mol, XLogP of -0.34, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,7S,8R)-6,7,8-trihydroxy-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one is sourced from PubChem (CID 57404478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).