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

C20H22N2O5S — CID 2998676

IUPAC2-[2-[2,5-dimethyl-1-(oxolan-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)n1CC1CCCO1
InChIInChI=1S/C20H22N2O5S/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/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3
InChIKeyRLNSEXDMJLMZQF-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.31
Rot. Bonds5

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

2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2998676) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2998676
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-[2-[2,5-dimethyl-1-(oxolan-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)n1CC1CCCO1
InChIInChI=1S/C20H22N2O5S/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/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3
InChIKeyRLNSEXDMJLMZQF-UHFFFAOYSA-N
XLogP2.31
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-(oxolan-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-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 2998676) is 2-[2-[2,5-dimethyl-1-(oxolan-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-(oxolan-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-(oxolan-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)n1CC1CCCO1.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is RLNSEXDMJLMZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/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/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3.
What are the key properties of 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 402.47 g/mol, XLogP of 2.31, 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-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2998676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).