(2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol

C24H29NO4S — CID 118370413

IUPAC(2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol
SMILESCO[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)NCCS4)c2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29NO4S/c1-28-24-23(27)20(26)13-21(29-24)16-5-6-18(15-3-4-15)17(12-16)10-14-2-7-22-19(11-14)25-8-9-30-22/h2,5-7,11-12,15,20-21,23-27H,3-4,8-10,13H2,1H3/t20-,21-,23+,24+/m1/s1
InChIKeyMHRKHWCQGGBLOA-HTDNTCHWSA-N
MW427.57 g/mol
LogP3.83
Rot. Bonds5

About (2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol

(2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol (PubChem CID 118370413) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is (2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol
PubChem CID118370413
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name(2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol
SMILESCO[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)NCCS4)c2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29NO4S/c1-28-24-23(27)20(26)13-21(29-24)16-5-6-18(15-3-4-15)17(12-16)10-14-2-7-22-19(11-14)25-8-9-30-22/h2,5-7,11-12,15,20-21,23-27H,3-4,8-10,13H2,1H3/t20-,21-,23+,24+/m1/s1
InChIKeyMHRKHWCQGGBLOA-HTDNTCHWSA-N
XLogP3.83
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol?
The IUPAC name of (2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol (CID 118370413) is (2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol?
The canonical SMILES for (2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol is CO[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)NCCS4)c2)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol?
The InChIKey is MHRKHWCQGGBLOA-HTDNTCHWSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-28-24-23(27)20(26)13-21(29-24)16-5-6-18(15-3-4-15)17(12-16)10-14-2-7-22-19(11-14)25-8-9-30-22/h2,5-7,11-12,15,20-21,23-27H,3-4,8-10,13H2,1H3/t20-,21-,23+,24+/m1/s1.
What are the key properties of (2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol?
(2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol has a molecular weight of 427.57 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6R)-6-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-2-methoxyoxane-3,4-diol is sourced from PubChem (CID 118370413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).