[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

C24H22N4O6S — CID 135902951

IUPAC[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESCc1cc(C(=O)COC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C24H22N4O6S/c1-15-12-19(16(2)28(15)26-24(31)17-8-4-3-5-9-17)20(29)14-34-22(30)13-25-23-18-10-6-7-11-21(18)35(32,33)27-23/h3-12H,13-14H2,1-2H3,(H,25,27)(H,26,31)
InChIKeyPELVOHVDJLRMHO-UHFFFAOYSA-N
MW494.53 g/mol
LogP1.95
Rot. Bonds7

About [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (PubChem CID 135902951) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

Molecular Properties

Compound Name[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
PubChem CID135902951
Molecular FormulaC24H22N4O6S
Molecular Weight494.53 g/mol
Exact Mass494.13
IUPAC Name[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESCc1cc(C(=O)COC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C24H22N4O6S/c1-15-12-19(16(2)28(15)26-24(31)17-8-4-3-5-9-17)20(29)14-34-22(30)13-25-23-18-10-6-7-11-21(18)35(32,33)27-23/h3-12H,13-14H2,1-2H3,(H,25,27)(H,26,31)
InChIKeyPELVOHVDJLRMHO-UHFFFAOYSA-N
XLogP1.95
TPSA135.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135798300
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925637
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766380
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135959710
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405500
[2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766524
(2-oxo-2-piperidin-1-ylethyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766589
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 46794771
[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135903594
[2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135889373
(4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135447933
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766527

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The IUPAC name of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (CID 135902951) is [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.
What is the SMILES notation for [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The canonical SMILES for [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is Cc1cc(C(=O)COC(=O)C/N=C2\NS(=O)(=O)c3ccccc32)c(C)n1NC(=O)c1ccccc1.
What is the InChIKey of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The InChIKey is PELVOHVDJLRMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6S/c1-15-12-19(16(2)28(15)26-24(31)17-8-4-3-5-9-17)20(29)14-34-22(30)13-25-23-18-10-6-7-11-21(18)35(32,33)27-23/h3-12H,13-14H2,1-2H3,(H,25,27)(H,26,31).
What are the key properties of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate has a molecular weight of 494.53 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is sourced from PubChem (CID 135902951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).