2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid

C21H20N2O4S — CID 71292782

IUPAC2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid
SMILESO=C(O)CNCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIInChI=1S/C21H20N2O4S/c24-20(25)13-22-11-17-12-23-21(28-17)26-16-7-9-19-15(10-16)6-8-18(27-19)14-4-2-1-3-5-14/h1-5,7,9-10,12,18,22H,6,8,11,13H2,(H,24,25)/t18-/m0/s1
InChIKeyXPZJMEVUPGSQHO-SFHVURJKSA-N
MW396.47 g/mol
LogP4.18
Rot. Bonds7

About 2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid

2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid (PubChem CID 71292782) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid
PubChem CID71292782
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid
SMILESO=C(O)CNCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIInChI=1S/C21H20N2O4S/c24-20(25)13-22-11-17-12-23-21(28-17)26-16-7-9-19-15(10-16)6-8-18(27-19)14-4-2-1-3-5-14/h1-5,7,9-10,12,18,22H,6,8,11,13H2,(H,24,25)/t18-/m0/s1
InChIKeyXPZJMEVUPGSQHO-SFHVURJKSA-N
XLogP4.18
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid (CID 71292782) is 2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid is O=C(O)CNCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1.
What is the InChIKey of 2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid?
The InChIKey is XPZJMEVUPGSQHO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-20(25)13-22-11-17-12-23-21(28-17)26-16-7-9-19-15(10-16)6-8-18(27-19)14-4-2-1-3-5-14/h1-5,7,9-10,12,18,22H,6,8,11,13H2,(H,24,25)/t18-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid?
2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid has a molecular weight of 396.47 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid is sourced from PubChem (CID 71292782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).