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

C21H18N2O4S — CID 2091896

IUPAC2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18N2O4S/c1-14-12-18(15(2)23(14)16-8-4-3-5-9-16)19(24)13-22-21(25)17-10-6-7-11-20(17)28(22,26)27/h3-12H,13H2,1-2H3
InChIKeyCBWLBKHONHLTEK-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.12
Rot. Bonds4

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

2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2091896) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2091896
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18N2O4S/c1-14-12-18(15(2)23(14)16-8-4-3-5-9-16)19(24)13-22-21(25)17-10-6-7-11-20(17)28(22,26)27/h3-12H,13H2,1-2H3
InChIKeyCBWLBKHONHLTEK-UHFFFAOYSA-N
XLogP3.12
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 2091896) is 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is CBWLBKHONHLTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-14-12-18(15(2)23(14)16-8-4-3-5-9-16)19(24)13-22-21(25)17-10-6-7-11-20(17)28(22,26)27/h3-12H,13H2,1-2H3.
What are the key properties of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 394.45 g/mol, XLogP of 3.12, 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-phenylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2091896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).