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

C18H26ClN5O3S — CID 86749917

IUPAC(2R,3S,4S,4aS,10aR)-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](O)[C@@H](CN=[N+]=[N-])O[C@H]21
InChIInChI=1S/C18H26ClN5O3S/c1-3-23(4-2)7-8-24-12-9-11(19)5-6-14(12)28-17-16(26)15(25)13(10-21-22-20)27-18(17)24/h5-6,9,13,15-18,25-26H,3-4,7-8,10H2,1-2H3/t13-,15-,16+,17+,18-/m1/s1
InChIKeyOTGKIOSDBZEKDS-FWEDZOCSSA-N
MW427.96 g/mol
LogP2.72
Rot. Bonds7

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

(2R,3S,4S,4aS,10aR)-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol (PubChem CID 86749917) has the molecular formula C18H26ClN5O3S and a molecular weight of 427.96 g/mol. Its IUPAC name is (2R,3S,4S,4aS,10aR)-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-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)-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
PubChem CID86749917
Molecular FormulaC18H26ClN5O3S
Molecular Weight427.96 g/mol
Exact Mass427.14
IUPAC Name(2R,3S,4S,4aS,10aR)-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](O)[C@@H](CN=[N+]=[N-])O[C@H]21
InChIInChI=1S/C18H26ClN5O3S/c1-3-23(4-2)7-8-24-12-9-11(19)5-6-14(12)28-17-16(26)15(25)13(10-21-22-20)27-18(17)24/h5-6,9,13,15-18,25-26H,3-4,7-8,10H2,1-2H3/t13-,15-,16+,17+,18-/m1/s1
InChIKeyOTGKIOSDBZEKDS-FWEDZOCSSA-N
XLogP2.72
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aS,10aR)-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-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)-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol (CID 86749917) is (2R,3S,4S,4aS,10aR)-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-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)-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-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)-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol is CCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](O)[C@@H](CN=[N+]=[N-])O[C@H]21.
What is the InChIKey of (2R,3S,4S,4aS,10aR)-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The InChIKey is OTGKIOSDBZEKDS-FWEDZOCSSA-N. The full InChI is InChI=1S/C18H26ClN5O3S/c1-3-23(4-2)7-8-24-12-9-11(19)5-6-14(12)28-17-16(26)15(25)13(10-21-22-20)27-18(17)24/h5-6,9,13,15-18,25-26H,3-4,7-8,10H2,1-2H3/t13-,15-,16+,17+,18-/m1/s1.
What are the key properties of (2R,3S,4S,4aS,10aR)-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
(2R,3S,4S,4aS,10aR)-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol has a molecular weight of 427.96 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,4aS,10aR)-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol is sourced from PubChem (CID 86749917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).