(2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol

C24H29NO5S — CID 66562630

IUPAC(2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)NCCS4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29NO5S/c1-29-24-22(28)20(26)21(27)23(30-24)15-5-6-17(14-3-4-14)16(12-15)10-13-2-7-19-18(11-13)25-8-9-31-19/h2,5-7,11-12,14,20-28H,3-4,8-10H2,1H3/t20-,21-,22+,23+,24+/m1/s1
InChIKeyWDKZMLOCENOIFW-DJCPXJLLSA-N
MW443.57 g/mol
LogP2.80
Rot. Bonds5

About (2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 66562630) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol
PubChem CID66562630
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Name(2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)NCCS4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29NO5S/c1-29-24-22(28)20(26)21(27)23(30-24)15-5-6-17(14-3-4-14)16(12-15)10-13-2-7-19-18(11-13)25-8-9-31-19/h2,5-7,11-12,14,20-28H,3-4,8-10H2,1H3/t20-,21-,22+,23+,24+/m1/s1
InChIKeyWDKZMLOCENOIFW-DJCPXJLLSA-N
XLogP2.80
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol (CID 66562630) is (2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol is CO[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)NCCS4)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is WDKZMLOCENOIFW-DJCPXJLLSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-29-24-22(28)20(26)21(27)23(30-24)15-5-6-17(14-3-4-14)16(12-15)10-13-2-7-19-18(11-13)25-8-9-31-19/h2,5-7,11-12,14,20-28H,3-4,8-10H2,1H3/t20-,21-,22+,23+,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol?
(2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 443.57 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 66562630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).