(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H25NO6S — CID 53326940

IUPAC(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H25NO6S/c25-11-17-20(26)21(27)22(28)23(30-17)13-5-6-15(12-3-4-12)14(8-13)9-19-24-10-18(31-19)16-2-1-7-29-16/h1-2,5-8,10,12,17,20-23,25-28H,3-4,9,11H2/t17-,20-,21+,22-,23+/m1/s1
InChIKeyACAUEKMPUFWNLM-PHNZBSFLSA-N
MW443.52 g/mol
LogP2.39
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53326940) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53326940
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H25NO6S/c25-11-17-20(26)21(27)22(28)23(30-17)13-5-6-15(12-3-4-12)14(8-13)9-19-24-10-18(31-19)16-2-1-7-29-16/h1-2,5-8,10,12,17,20-23,25-28H,3-4,9,11H2/t17-,20-,21+,22-,23+/m1/s1
InChIKeyACAUEKMPUFWNLM-PHNZBSFLSA-N
XLogP2.39
TPSA116.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-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-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53326940) is (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ACAUEKMPUFWNLM-PHNZBSFLSA-N. The full InChI is InChI=1S/C23H25NO6S/c25-11-17-20(26)21(27)22(28)23(30-17)13-5-6-15(12-3-4-12)14(8-13)9-19-24-10-18(31-19)16-2-1-7-29-16/h1-2,5-8,10,12,17,20-23,25-28H,3-4,9,11H2/t17-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 443.52 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53326940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).