methyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid

C23H24N2O6S2 — CID 158705132

IUPACmethyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid
SMILESCOC(=O)Cc1nc(-c2ccc(C)s2)oc1C.Cc1ccc(-c2nc(CC(=O)O)c(C)o2)s1
InChIInChI=1S/C12H13NO3S.C11H11NO3S/c1-7-4-5-10(17-7)12-13-9(8(2)16-12)6-11(14)15-3;1-6-3-4-9(16-6)11-12-8(5-10(13)14)7(2)15-11/h4-5H,6H2,1-3H3;3-4H,5H2,1-2H3,(H,13,14)
InChIKeyIIADSFIWGYWZGN-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.38
Rot. Bonds6

About methyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid

methyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid (PubChem CID 158705132) has the molecular formula C23H24N2O6S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Namemethyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid
PubChem CID158705132
Molecular FormulaC23H24N2O6S2
Molecular Weight488.59 g/mol
Exact Mass488.11
IUPAC Namemethyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid
SMILESCOC(=O)Cc1nc(-c2ccc(C)s2)oc1C.Cc1ccc(-c2nc(CC(=O)O)c(C)o2)s1
InChIInChI=1S/C12H13NO3S.C11H11NO3S/c1-7-4-5-10(17-7)12-13-9(8(2)16-12)6-11(14)15-3;1-6-3-4-9(16-6)11-12-8(5-10(13)14)7(2)15-11/h4-5H,6H2,1-3H3;3-4H,5H2,1-2H3,(H,13,14)
InChIKeyIIADSFIWGYWZGN-UHFFFAOYSA-N
XLogP5.38
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[5-(5-chlorothiophen-2-yl)-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid
CID 59385100
methyl 2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]acetate
CID 22507119
2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 86592426
methyl 2-[5-methyl-2-[6-(4-methylsulfonylphenyl)-3-pyridinyl]-1,3-oxazol-4-yl]acetate
CID 58951478
methyl 2-[2-(5-methylthiophen-2-yl)phenyl]acetate
CID 165167900
2-[2-(2-bromophenyl)-5-methyl-1,3-oxazol-4-yl]acetic acid
CID 82219974
ethyl (2R)-2-ethoxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoate
CID 10477742
4-ethyl-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole;4-ethyl-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 158381591
3,3,3-trifluoropropyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate
CID 99628868
(2-methoxyphenyl) 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetate
CID 31702472
prop-2-ynyl 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate
CID 75416781
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-methylthiophene-2-carboxylate
CID 16611239

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of methyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid (CID 158705132) is methyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for methyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for methyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid is COC(=O)Cc1nc(-c2ccc(C)s2)oc1C.Cc1ccc(-c2nc(CC(=O)O)c(C)o2)s1.
What is the InChIKey of methyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid?
The InChIKey is IIADSFIWGYWZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S.C11H11NO3S/c1-7-4-5-10(17-7)12-13-9(8(2)16-12)6-11(14)15-3;1-6-3-4-9(16-6)11-12-8(5-10(13)14)7(2)15-11/h4-5H,6H2,1-3H3;3-4H,5H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid?
methyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid has a molecular weight of 488.59 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 158705132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).