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

C22H23NO5S — CID 123330367

IUPAC2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol
SMILESCc1nc(-c2ccc(-c3cccc(C4OC(CO)C(O)C(O)C4O)c3)cc2)cs1
InChIInChI=1S/C22H23NO5S/c1-12-23-17(11-29-12)14-7-5-13(6-8-14)15-3-2-4-16(9-15)22-21(27)20(26)19(25)18(10-24)28-22/h2-9,11,18-22,24-27H,10H2,1H3
InChIKeyNQHAVCKLAFNGDP-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.30
Rot. Bonds4

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

2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol (PubChem CID 123330367) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol
PubChem CID123330367
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol
SMILESCc1nc(-c2ccc(-c3cccc(C4OC(CO)C(O)C(O)C4O)c3)cc2)cs1
InChIInChI=1S/C22H23NO5S/c1-12-23-17(11-29-12)14-7-5-13(6-8-14)15-3-2-4-16(9-15)22-21(27)20(26)19(25)18(10-24)28-22/h2-9,11,18-22,24-27H,10H2,1H3
InChIKeyNQHAVCKLAFNGDP-UHFFFAOYSA-N
XLogP2.30
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol (CID 123330367) is 2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol is Cc1nc(-c2ccc(-c3cccc(C4OC(CO)C(O)C(O)C4O)c3)cc2)cs1.
What is the InChIKey of 2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol?
The InChIKey is NQHAVCKLAFNGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-12-23-17(11-29-12)14-7-5-13(6-8-14)15-3-2-4-16(9-15)22-21(27)20(26)19(25)18(10-24)28-22/h2-9,11,18-22,24-27H,10H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol has a molecular weight of 413.50 g/mol, XLogP of 2.30, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 123330367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).