[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

C24H28N2O4S — CID 31207749

IUPAC[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCc1cc(C(=O)COC(=O)CCCc2nc3ccccc3s2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C24H28N2O4S/c1-16-13-19(17(2)26(16)14-18-7-6-12-29-18)21(27)15-30-24(28)11-5-10-23-25-20-8-3-4-9-22(20)31-23/h3-4,8-9,13,18H,5-7,10-12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyJUIHKDCZMCJGTF-GOSISDBHSA-N
MW440.57 g/mol
LogP4.64
Rot. Bonds9

About [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 31207749) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID31207749
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCc1cc(C(=O)COC(=O)CCCc2nc3ccccc3s2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C24H28N2O4S/c1-16-13-19(17(2)26(16)14-18-7-6-12-29-18)21(27)15-30-24(28)11-5-10-23-25-20-8-3-4-9-22(20)31-23/h3-4,8-9,13,18H,5-7,10-12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyJUIHKDCZMCJGTF-GOSISDBHSA-N
XLogP4.64
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659144
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 40951088
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,2-diphenylacetate
CID 2092425
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone
CID 4781859
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 5094441
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2659525
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593762
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 2653712
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878190
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 4997774
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 2653723
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2510295

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 31207749) is [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is Cc1cc(C(=O)COC(=O)CCCc2nc3ccccc3s2)c(C)n1C[C@H]1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is JUIHKDCZMCJGTF-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-16-13-19(17(2)26(16)14-18-7-6-12-29-18)21(27)15-30-24(28)11-5-10-23-25-20-8-3-4-9-22(20)31-23/h3-4,8-9,13,18H,5-7,10-12,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 440.57 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 31207749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).