[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C19H18N2O3S — CID 2596757

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc3ncsc3c2)c1C
InChIInChI=1S/C19H18N2O3S/c1-4-7-21-12(2)8-15(13(21)3)17(22)10-24-19(23)14-5-6-16-18(9-14)25-11-20-16/h4-6,8-9,11H,1,7,10H2,2-3H3
InChIKeyIGUXAMVHXJNXFV-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.94
Rot. Bonds6

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2596757) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2596757
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc3ncsc3c2)c1C
InChIInChI=1S/C19H18N2O3S/c1-4-7-21-12(2)8-15(13(21)3)17(22)10-24-19(23)14-5-6-16-18(9-14)25-11-20-16/h4-6,8-9,11H,1,7,10H2,2-3H3
InChIKeyIGUXAMVHXJNXFV-UHFFFAOYSA-N
XLogP3.94
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2107652
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4782916
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7175180
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670554
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596681
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848288
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836838
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828077
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 4785231
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2659545
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2083733
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 3393312

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 2596757) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3ncsc3c2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is IGUXAMVHXJNXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-4-7-21-12(2)8-15(13(21)3)17(22)10-24-19(23)14-5-6-16-18(9-14)25-11-20-16/h4-6,8-9,11H,1,7,10H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2596757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).