3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one

C19H24N2O2S — CID 2857753

IUPAC3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one
SMILESCCCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O
InChIInChI=1S/C19H24N2O2S/c1-4-5-6-14-11-19(3,23-17(14)22)16-12-24-18(21-16)20-15-9-7-13(2)8-10-15/h7-10,12,14H,4-6,11H2,1-3H3,(H,20,21)
InChIKeyPCESVUMMJXHDBT-UHFFFAOYSA-N
MW344.48 g/mol
LogP5.16
Rot. Bonds6

About 3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one

3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one (PubChem CID 2857753) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one.

Molecular Properties

Compound Name3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one
PubChem CID2857753
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one
SMILESCCCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O
InChIInChI=1S/C19H24N2O2S/c1-4-5-6-14-11-19(3,23-17(14)22)16-12-24-18(21-16)20-15-9-7-13(2)8-10-15/h7-10,12,14H,4-6,11H2,1-3H3,(H,20,21)
InChIKeyPCESVUMMJXHDBT-UHFFFAOYSA-N
XLogP5.16
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one?
The IUPAC name of 3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one (CID 2857753) is 3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one.
What is the SMILES notation for 3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one?
The canonical SMILES for 3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one is CCCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O.
What is the InChIKey of 3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one?
The InChIKey is PCESVUMMJXHDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-4-5-6-14-11-19(3,23-17(14)22)16-12-24-18(21-16)20-15-9-7-13(2)8-10-15/h7-10,12,14H,4-6,11H2,1-3H3,(H,20,21).
What are the key properties of 3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one?
3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one has a molecular weight of 344.48 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one is sourced from PubChem (CID 2857753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).