(2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol

C19H29ClN2O4S — CID 131719597

IUPAC(2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
SMILESCCN(CC)C(C)CN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]21
InChIInChI=1S/C19H29ClN2O4S/c1-4-21(5-2)11(3)9-22-13-8-12(20)6-7-15(13)27-18-17(25)16(24)14(10-23)26-19(18)22/h6-8,11,14,16-19,23-25H,4-5,9-10H2,1-3H3/t11?,14-,16-,17+,18+,19-/m1/s1
InChIKeyXKQOCXXMJRMALV-FDCLEKAQSA-N
MW416.97 g/mol
LogP1.79
Rot. Bonds6

About (2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol

(2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol (PubChem CID 131719597) has the molecular formula C19H29ClN2O4S and a molecular weight of 416.97 g/mol. Its IUPAC name is (2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
PubChem CID131719597
Molecular FormulaC19H29ClN2O4S
Molecular Weight416.97 g/mol
Exact Mass416.15
IUPAC Name(2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
SMILESCCN(CC)C(C)CN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]21
InChIInChI=1S/C19H29ClN2O4S/c1-4-21(5-2)11(3)9-22-13-8-12(20)6-7-15(13)27-18-17(25)16(24)14(10-23)26-19(18)22/h6-8,11,14,16-19,23-25H,4-5,9-10H2,1-3H3/t11?,14-,16-,17+,18+,19-/m1/s1
InChIKeyXKQOCXXMJRMALV-FDCLEKAQSA-N
XLogP1.79
TPSA76.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.97
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The IUPAC name of (2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol (CID 131719597) is (2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol.
What is the SMILES notation for (2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The canonical SMILES for (2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol is CCN(CC)C(C)CN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]21.
What is the InChIKey of (2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The InChIKey is XKQOCXXMJRMALV-FDCLEKAQSA-N. The full InChI is InChI=1S/C19H29ClN2O4S/c1-4-21(5-2)11(3)9-22-13-8-12(20)6-7-15(13)27-18-17(25)16(24)14(10-23)26-19(18)22/h6-8,11,14,16-19,23-25H,4-5,9-10H2,1-3H3/t11?,14-,16-,17+,18+,19-/m1/s1.
What are the key properties of (2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
(2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol has a molecular weight of 416.97 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)propyl]-2-(hydroxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol is sourced from PubChem (CID 131719597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).