(3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol

C13H13NO3S — CID 54552912

IUPAC(3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol
SMILESOc1ccc2c(c1)[C@H](O)[C@@H](Cc1nccs1)CO2
InChIInChI=1S/C13H13NO3S/c15-9-1-2-11-10(6-9)13(16)8(7-17-11)5-12-14-3-4-18-12/h1-4,6,8,13,15-16H,5,7H2/t8-,13+/m0/s1
InChIKeyZLDXJUZJMHROAU-ISVAXAHUSA-N
MW263.32 g/mol
LogP2.13
Rot. Bonds2

About (3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol

(3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol (PubChem CID 54552912) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol.

Molecular Properties

Compound Name(3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol
PubChem CID54552912
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name(3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol
SMILESOc1ccc2c(c1)[C@H](O)[C@@H](Cc1nccs1)CO2
InChIInChI=1S/C13H13NO3S/c15-9-1-2-11-10(6-9)13(16)8(7-17-11)5-12-14-3-4-18-12/h1-4,6,8,13,15-16H,5,7H2/t8-,13+/m0/s1
InChIKeyZLDXJUZJMHROAU-ISVAXAHUSA-N
XLogP2.13
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol?
The IUPAC name of (3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol (CID 54552912) is (3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol.
What is the SMILES notation for (3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol?
The canonical SMILES for (3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol is Oc1ccc2c(c1)[C@H](O)[C@@H](Cc1nccs1)CO2.
What is the InChIKey of (3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol?
The InChIKey is ZLDXJUZJMHROAU-ISVAXAHUSA-N. The full InChI is InChI=1S/C13H13NO3S/c15-9-1-2-11-10(6-9)13(16)8(7-17-11)5-12-14-3-4-18-12/h1-4,6,8,13,15-16H,5,7H2/t8-,13+/m0/s1.
What are the key properties of (3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol?
(3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol has a molecular weight of 263.32 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-4,6-diol is sourced from PubChem (CID 54552912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).