(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol

C24H29NO8S2 — CID 66562925

IUPAC(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol
SMILESCS(=O)(=O)[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)S(=O)(=O)CCN4)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29NO8S2/c1-34(29,30)24-22(28)20(26)21(27)23(33-24)15-5-6-17(14-3-4-14)16(12-15)10-13-2-7-18-19(11-13)35(31,32)9-8-25-18/h2,5-7,11-12,14,20-28H,3-4,8-10H2,1H3/t20-,21?,22+,23+,24-/m1/s1
InChIKeyBZKIAEVAFMWJSV-QCWNEBDDSA-N
MW523.63 g/mol
LogP0.88
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol (PubChem CID 66562925) has the molecular formula C24H29NO8S2 and a molecular weight of 523.63 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol
PubChem CID66562925
Molecular FormulaC24H29NO8S2
Molecular Weight523.63 g/mol
Exact Mass523.13
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol
SMILESCS(=O)(=O)[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)S(=O)(=O)CCN4)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29NO8S2/c1-34(29,30)24-22(28)20(26)21(27)23(33-24)15-5-6-17(14-3-4-14)16(12-15)10-13-2-7-18-19(11-13)35(31,32)9-8-25-18/h2,5-7,11-12,14,20-28H,3-4,8-10H2,1H3/t20-,21?,22+,23+,24-/m1/s1
InChIKeyBZKIAEVAFMWJSV-QCWNEBDDSA-N
XLogP0.88
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol (CID 66562925) is (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol is CS(=O)(=O)[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)S(=O)(=O)CCN4)c2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol?
The InChIKey is BZKIAEVAFMWJSV-QCWNEBDDSA-N. The full InChI is InChI=1S/C24H29NO8S2/c1-34(29,30)24-22(28)20(26)21(27)23(33-24)15-5-6-17(14-3-4-14)16(12-15)10-13-2-7-18-19(11-13)35(31,32)9-8-25-18/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,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol has a molecular weight of 523.63 g/mol, XLogP of 0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)methyl]phenyl]-6-methylsulfonyloxane-3,4,5-triol is sourced from PubChem (CID 66562925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).