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

C19H19NO8S — CID 24867672

IUPAC3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCc1csc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)ccc3c2=O)n1
InChIInChI=1S/C19H19NO8S/c1-8-7-29-18(20-8)11-6-26-12-4-9(2-3-10(12)14(11)22)27-19-17(25)16(24)15(23)13(5-21)28-19/h2-4,6-7,13,15-17,19,21,23-25H,5H2,1H3/t13-,15-,16-,17-,19-/m1/s1
InChIKeyKPYJUZGASBQBNI-OAIGWWADSA-N
MW421.43 g/mol
LogP0.40
Rot. Bonds4

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

3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 24867672) has the molecular formula C19H19NO8S and a molecular weight of 421.43 g/mol. Its IUPAC name is 3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID24867672
Molecular FormulaC19H19NO8S
Molecular Weight421.43 g/mol
Exact Mass421.08
IUPAC Name3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCc1csc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)ccc3c2=O)n1
InChIInChI=1S/C19H19NO8S/c1-8-7-29-18(20-8)11-6-26-12-4-9(2-3-10(12)14(11)22)27-19-17(25)16(24)15(23)13(5-21)28-19/h2-4,6-7,13,15-17,19,21,23-25H,5H2,1H3/t13-,15-,16-,17-,19-/m1/s1
InChIKeyKPYJUZGASBQBNI-OAIGWWADSA-N
XLogP0.40
TPSA142.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 24867672) is 3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is Cc1csc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)ccc3c2=O)n1.
What is the InChIKey of 3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is KPYJUZGASBQBNI-OAIGWWADSA-N. The full InChI is InChI=1S/C19H19NO8S/c1-8-7-29-18(20-8)11-6-26-12-4-9(2-3-10(12)14(11)22)27-19-17(25)16(24)15(23)13(5-21)28-19/h2-4,6-7,13,15-17,19,21,23-25H,5H2,1H3/t13-,15-,16-,17-,19-/m1/s1.
What are the key properties of 3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 421.43 g/mol, XLogP of 0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 24867672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).