2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C18H18N2O4S — CID 7560363

IUPAC2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESC=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C
InChIInChI=1S/C18H18N2O4S/c1-4-9-19-12(2)10-15(13(19)3)16(21)11-20-18(22)14-7-5-6-8-17(14)25(20,23)24/h4-8,10H,1,9,11H2,2-3H3
InChIKeyYSGTUODINYYFMP-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.32
Rot. Bonds5

About 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 7560363) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID7560363
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESC=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C
InChIInChI=1S/C18H18N2O4S/c1-4-9-19-12(2)10-15(13(19)3)16(21)11-20-18(22)14-7-5-6-8-17(14)25(20,23)24/h4-8,10H,1,9,11H2,2-3H3
InChIKeyYSGTUODINYYFMP-UHFFFAOYSA-N
XLogP2.32
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2,5-Dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 2113511
N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2111176
1,2,5-Trimethyl-N-phenyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945374
2-[2-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2091896
3-(2-(1-Allyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-2,3-dihydro-4H-benzo[e][1,2,3]thiadiazin-4-one 1,1-dioxide
CID 2509276
2-[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione
CID 2998010
2-[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2998676
2-[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione
CID 2999158
2-(2,2-Dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 4808464
2-[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8271924
2-[2-(2,5-Dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8271970
2-[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 16314235

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 7560363) is 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YSGTUODINYYFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-4-9-19-12(2)10-15(13(19)3)16(21)11-20-18(22)14-7-5-6-8-17(14)25(20,23)24/h4-8,10H,1,9,11H2,2-3H3.
What are the key properties of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 358.42 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 7560363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).