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

C18H17NO8S — CID 3564600

IUPAC3-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1c(-c2cscn2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
InChIInChI=1S/C18H17NO8S/c20-4-13-15(22)16(23)17(24)18(27-13)26-8-1-2-9-12(3-8)25-5-10(14(9)21)11-6-28-7-19-11/h1-3,5-7,13,15-18,20,22-24H,4H2
InChIKeyABDOVISMMCMHST-UHFFFAOYSA-N
MW407.40 g/mol
LogP0.10
Rot. Bonds4

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

3-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 3564600) has the molecular formula C18H17NO8S and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name3-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID3564600
Molecular FormulaC18H17NO8S
Molecular Weight407.40 g/mol
Exact Mass407.07
IUPAC Name3-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1c(-c2cscn2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
InChIInChI=1S/C18H17NO8S/c20-4-13-15(22)16(23)17(24)18(27-13)26-8-1-2-9-12(3-8)25-5-10(14(9)21)11-6-28-7-19-11/h1-3,5-7,13,15-18,20,22-24H,4H2
InChIKeyABDOVISMMCMHST-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-pyridin-2-yl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 9179235
3-[2-hydroxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162939617
7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 131751509
3-(4-bromophenyl)-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51444375
3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 99780713
3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124896842
3-phenyl-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 99804353
3-phenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7767201
3-phenyl-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124711009
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163149230
2-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5174121
7-methoxy-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162847847

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 3-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 3564600) is 3-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 3-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 3-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is O=c1c(-c2cscn2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12.
What is the InChIKey of 3-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is ABDOVISMMCMHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO8S/c20-4-13-15(22)16(23)17(24)18(27-13)26-8-1-2-9-12(3-8)25-5-10(14(9)21)11-6-28-7-19-11/h1-3,5-7,13,15-18,20,22-24H,4H2.
What are the key properties of 3-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
3-(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 3-(1,3-thiazol-4-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 3564600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).