2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C20H18N2O4S2 — CID 7560364

IUPAC2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1Cc1cccs1
InChIInChI=1S/C20H18N2O4S2/c1-13-10-17(14(2)21(13)11-15-6-5-9-27-15)18(23)12-22-20(24)16-7-3-4-8-19(16)28(22,25)26/h3-10H,11-12H2,1-2H3
InChIKeyFDYXJTQBOIWYDH-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.24
Rot. Bonds5

About 2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 7560364) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID7560364
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC Name2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1Cc1cccs1
InChIInChI=1S/C20H18N2O4S2/c1-13-10-17(14(2)21(13)11-15-6-5-9-27-15)18(23)12-22-20(24)16-7-3-4-8-19(16)28(22,25)26/h3-10H,11-12H2,1-2H3
InChIKeyFDYXJTQBOIWYDH-UHFFFAOYSA-N
XLogP3.24
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2998745
2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7433341
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4015061
1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 2574513
2-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560370
3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7850143
2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 43042551
3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2467960
ethyl 4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9431041
(5S)-3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-5-propylimidazolidine-2,4-dione
CID 26217537
methyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 30093547
2-(2-chlorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4851424

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 7560364) is 2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1Cc1cccs1.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is FDYXJTQBOIWYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-13-10-17(14(2)21(13)11-15-6-5-9-27-15)18(23)12-22-20(24)16-7-3-4-8-19(16)28(22,25)26/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 414.51 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 7560364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).