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

C13H15NO5S — CID 118706863

IUPAC(5aR,6S,7S,8R,9S)-6,7,8-trihydroxy-9-(hydroxymethyl)-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)[C@H](CO)N12
InChIInChI=1S/C13H15NO5S/c15-5-7-9(16)10(17)11(18)13-14(7)12(19)6-3-1-2-4-8(6)20-13/h1-4,7,9-11,13,15-18H,5H2/t7-,9+,10-,11-,13+/m0/s1
InChIKeyRZDAPPSQQVAYNK-HIEHBEHPSA-N
MW297.33 g/mol
LogP-0.98
Rot. Bonds1

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

(5aR,6S,7S,8R,9S)-6,7,8-trihydroxy-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one (PubChem CID 118706863) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is (5aR,6S,7S,8R,9S)-6,7,8-trihydroxy-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one.

Molecular Properties

Compound Name(5aR,6S,7S,8R,9S)-6,7,8-trihydroxy-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one
PubChem CID118706863
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name(5aR,6S,7S,8R,9S)-6,7,8-trihydroxy-9-(hydroxymethyl)-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)[C@H](CO)N12
InChIInChI=1S/C13H15NO5S/c15-5-7-9(16)10(17)11(18)13-14(7)12(19)6-3-1-2-4-8(6)20-13/h1-4,7,9-11,13,15-18H,5H2/t7-,9+,10-,11-,13+/m0/s1
InChIKeyRZDAPPSQQVAYNK-HIEHBEHPSA-N
XLogP-0.98
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (5aR,6S,7S,8R,9S)-6,7,8-trihydroxy-9-(hydroxymethyl)-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 (5aR,6S,7S,8R,9S)-6,7,8-trihydroxy-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one?
The IUPAC name of (5aR,6S,7S,8R,9S)-6,7,8-trihydroxy-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one (CID 118706863) is (5aR,6S,7S,8R,9S)-6,7,8-trihydroxy-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one.
What is the SMILES notation for (5aR,6S,7S,8R,9S)-6,7,8-trihydroxy-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one?
The canonical SMILES for (5aR,6S,7S,8R,9S)-6,7,8-trihydroxy-9-(hydroxymethyl)-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)[C@H](CO)N12.
What is the InChIKey of (5aR,6S,7S,8R,9S)-6,7,8-trihydroxy-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one?
The InChIKey is RZDAPPSQQVAYNK-HIEHBEHPSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-5-7-9(16)10(17)11(18)13-14(7)12(19)6-3-1-2-4-8(6)20-13/h1-4,7,9-11,13,15-18H,5H2/t7-,9+,10-,11-,13+/m0/s1.
What are the key properties of (5aR,6S,7S,8R,9S)-6,7,8-trihydroxy-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one?
(5aR,6S,7S,8R,9S)-6,7,8-trihydroxy-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one has a molecular weight of 297.33 g/mol, XLogP of -0.98, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6S,7S,8R,9S)-6,7,8-trihydroxy-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b][1,3]benzothiazin-11-one is sourced from PubChem (CID 118706863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).