[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone

C24H24N2O4S — CID 71293104

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone
SMILESO=C(c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)N1CCC[C@H]1CO
InChIInChI=1S/C24H24N2O4S/c27-15-18-7-4-12-26(18)23(28)22-14-25-24(31-22)29-19-9-11-21-17(13-19)8-10-20(30-21)16-5-2-1-3-6-16/h1-3,5-6,9,11,13-14,18,20,27H,4,7-8,10,12,15H2/t18-,20-/m0/s1
InChIKeyBYKCMICTYZYAAN-ICSRJNTNSA-N
MW436.53 g/mol
LogP4.60
Rot. Bonds5

About [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone (PubChem CID 71293104) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone
PubChem CID71293104
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone
SMILESO=C(c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)N1CCC[C@H]1CO
InChIInChI=1S/C24H24N2O4S/c27-15-18-7-4-12-26(18)23(28)22-14-25-24(31-22)29-19-9-11-21-17(13-19)8-10-20(30-21)16-5-2-1-3-6-16/h1-3,5-6,9,11,13-14,18,20,27H,4,7-8,10,12,15H2/t18-,20-/m0/s1
InChIKeyBYKCMICTYZYAAN-ICSRJNTNSA-N
XLogP4.60
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone (CID 71293104) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone is O=C(c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)N1CCC[C@H]1CO.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
The InChIKey is BYKCMICTYZYAAN-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H24N2O4S/c27-15-18-7-4-12-26(18)23(28)22-14-25-24(31-22)29-19-9-11-21-17(13-19)8-10-20(30-21)16-5-2-1-3-6-16/h1-3,5-6,9,11,13-14,18,20,27H,4,7-8,10,12,15H2/t18-,20-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone has a molecular weight of 436.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 71293104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).