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

C24H24N2O5S — CID 71292832

IUPACmethyl 2-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIInChI=1S/C24H24N2O5S/c1-24(2,22(28)29-3)26-21(27)20-14-25-23(32-20)30-17-10-12-19-16(13-17)9-11-18(31-19)15-7-5-4-6-8-15/h4-8,10,12-14,18H,9,11H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyWODZPCXPZFWZAP-SFHVURJKSA-N
MW452.53 g/mol
LogP4.68
Rot. Bonds6

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

methyl 2-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 71292832) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is methyl 2-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
PubChem CID71292832
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Namemethyl 2-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIInChI=1S/C24H24N2O5S/c1-24(2,22(28)29-3)26-21(27)20-14-25-23(32-20)30-17-10-12-19-16(13-17)9-11-18(31-19)15-7-5-4-6-8-15/h4-8,10,12-14,18H,9,11H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyWODZPCXPZFWZAP-SFHVURJKSA-N
XLogP4.68
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate (CID 71292832) is methyl 2-methyl-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 methyl 2-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate is COC(=O)C(C)(C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1.
What is the InChIKey of methyl 2-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
The InChIKey is WODZPCXPZFWZAP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-24(2,22(28)29-3)26-21(27)20-14-25-23(32-20)30-17-10-12-19-16(13-17)9-11-18(31-19)15-7-5-4-6-8-15/h4-8,10,12-14,18H,9,11H2,1-3H3,(H,26,27)/t18-/m0/s1.
What are the key properties of methyl 2-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
methyl 2-methyl-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, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-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 71292832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).