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

C17H15F3N2O4S — CID 7433341

IUPAC2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H15F3N2O4S/c1-10-7-13(11(2)21(10)9-17(18,19)20)14(23)8-22-16(24)12-5-3-4-6-15(12)27(22,25)26/h3-7H,8-9H2,1-2H3
InChIKeyRDLBBCWIAKQDFO-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.69
Rot. Bonds4

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

2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 7433341) has the molecular formula C17H15F3N2O4S and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID7433341
Molecular FormulaC17H15F3N2O4S
Molecular Weight400.38 g/mol
Exact Mass400.07
IUPAC Name2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H15F3N2O4S/c1-10-7-13(11(2)21(10)9-17(18,19)20)14(23)8-22-16(24)12-5-3-4-6-15(12)27(22,25)26/h3-7H,8-9H2,1-2H3
InChIKeyRDLBBCWIAKQDFO-UHFFFAOYSA-N
XLogP2.69
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 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) is 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1CC(F)(F)F.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is RDLBBCWIAKQDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4S/c1-10-7-13(11(2)21(10)9-17(18,19)20)14(23)8-22-16(24)12-5-3-4-6-15(12)27(22,25)26/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 400.38 g/mol, XLogP of 2.69, 4 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-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 7433341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).