2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C18H17NO8S — CID 5174121

IUPAC2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1cc(-c2cscn2)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
InChIInChI=1S/C18H17NO8S/c20-5-14-15(22)16(23)17(24)18(27-14)25-8-1-2-9-11(21)4-13(26-12(9)3-8)10-6-28-7-19-10/h1-4,6-7,14-18,20,22-24H,5H2
InChIKeyJVXURXKFRJSJBN-UHFFFAOYSA-N
MW407.40 g/mol
LogP0.10
Rot. Bonds4

About 2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 5174121) has the molecular formula C18H17NO8S and a molecular weight of 407.40 g/mol. Its IUPAC name is 2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID5174121
Molecular FormulaC18H17NO8S
Molecular Weight407.40 g/mol
Exact Mass407.07
IUPAC Name2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1cc(-c2cscn2)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
InChIInChI=1S/C18H17NO8S/c20-5-14-15(22)16(23)17(24)18(27-14)25-8-1-2-9-11(21)4-13(26-12(9)3-8)10-6-28-7-19-10/h1-4,6-7,14-18,20,22-24H,5H2
InChIKeyJVXURXKFRJSJBN-UHFFFAOYSA-N
XLogP0.10
TPSA142.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 3564600
2-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 20769154
9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one
CID 159010341
2-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162910111
5,7-dihydroxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 13377095
2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124896821
2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163093519
4-propyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 163078080
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 165074173
8-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 46237234
3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 74977975
3-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 162943452

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 5174121) is 2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is O=c1cc(-c2cscn2)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12.
What is the InChIKey of 2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is JVXURXKFRJSJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO8S/c20-5-14-15(22)16(23)17(24)18(27-14)25-8-1-2-9-11(21)4-13(26-12(9)3-8)10-6-28-7-19-10/h1-4,6-7,14-18,20,22-24H,5H2.
What are the key properties of 2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 407.40 g/mol, XLogP of 0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 5174121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).