ethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate

C24H24N2O5S — CID 71292768

IUPACethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIInChI=1S/C24H24N2O5S/c1-3-29-23(28)15(2)26-22(27)21-14-25-24(32-21)30-18-10-12-20-17(13-18)9-11-19(31-20)16-7-5-4-6-8-16/h4-8,10,12-15,19H,3,9,11H2,1-2H3,(H,26,27)/t15-,19-/m0/s1
InChIKeyOXBLDNUMLBFYCX-KXBFYZLASA-N
MW452.53 g/mol
LogP4.68
Rot. Bonds7

About ethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate

ethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 71292768) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
PubChem CID71292768
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Nameethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIInChI=1S/C24H24N2O5S/c1-3-29-23(28)15(2)26-22(27)21-14-25-24(32-21)30-18-10-12-20-17(13-18)9-11-19(31-20)16-7-5-4-6-8-16/h4-8,10,12-15,19H,3,9,11H2,1-2H3,(H,26,27)/t15-,19-/m0/s1
InChIKeyOXBLDNUMLBFYCX-KXBFYZLASA-N
XLogP4.68
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-N-(2-hydroxyethyl)-2-((2-(o-tolyl)chroman-6-yl)oxy)thiazole-5-carboxamide
CID 71509622
methyl 1-(2-(((S)-2-phenylchroman-6-yl)oxy)thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 71293049
2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide
CID 71292723
[2-(2-Phenyl-chroman-6-yloxy)-thiazol-5-ylmethyl]amine
CID 71292725
N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]cyclobutanamine
CID 71292731
methyl 2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetate
CID 71292734
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide
CID 71292736
methyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate
CID 71292745
methyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate
CID 71292748
(2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 71292751
2,9-diazaspiro[4.5]decan-2-yl-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone
CID 71292756
(2S)-2-amino-3-hydroxy-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propanamide
CID 71292758

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate (CID 71292768) is ethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1.
What is the InChIKey of ethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
The InChIKey is OXBLDNUMLBFYCX-KXBFYZLASA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-3-29-23(28)15(2)26-22(27)21-14-25-24(32-21)30-18-10-12-20-17(13-18)9-11-19(31-20)16-7-5-4-6-8-16/h4-8,10,12-15,19H,3,9,11H2,1-2H3,(H,26,27)/t15-,19-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
ethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 452.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 71292768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).