[(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate

C22H26N2O3S — CID 102202667

IUPAC[(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate
SMILESCc1nc(C)c(C2(C/C=C/OC(=O)C(C)(C)C)C(=O)N(C)c3ccccc32)s1
InChIInChI=1S/C22H26N2O3S/c1-14-18(28-15(2)23-14)22(12-9-13-27-20(26)21(3,4)5)16-10-7-8-11-17(16)24(6)19(22)25/h7-11,13H,12H2,1-6H3/b13-9+
InChIKeyLTOZTGNJEGXMAX-UKTHLTGXSA-N
MW398.53 g/mol
LogP4.52
Rot. Bonds4

About [(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate

[(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate (PubChem CID 102202667) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is [(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate
PubChem CID102202667
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name[(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate
SMILESCc1nc(C)c(C2(C/C=C/OC(=O)C(C)(C)C)C(=O)N(C)c3ccccc32)s1
InChIInChI=1S/C22H26N2O3S/c1-14-18(28-15(2)23-14)22(12-9-13-27-20(26)21(3,4)5)16-10-7-8-11-17(16)24(6)19(22)25/h7-11,13H,12H2,1-6H3/b13-9+
InChIKeyLTOZTGNJEGXMAX-UKTHLTGXSA-N
XLogP4.52
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate (CID 102202667) is [(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate is Cc1nc(C)c(C2(C/C=C/OC(=O)C(C)(C)C)C(=O)N(C)c3ccccc32)s1.
What is the InChIKey of [(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate?
The InChIKey is LTOZTGNJEGXMAX-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-14-18(28-15(2)23-14)22(12-9-13-27-20(26)21(3,4)5)16-10-7-8-11-17(16)24(6)19(22)25/h7-11,13H,12H2,1-6H3/b13-9+.
What are the key properties of [(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate?
[(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate has a molecular weight of 398.53 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methyl-2-oxoindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102202667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).