2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C22H23N3O2S — CID 17434799

IUPAC2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN(C)Cc2nc3ccccc3s2)c(C)n1Cc1ccco1
InChIInChI=1S/C22H23N3O2S/c1-15-11-18(16(2)25(15)12-17-7-6-10-27-17)20(26)13-24(3)14-22-23-19-8-4-5-9-21(19)28-22/h4-11H,12-14H2,1-3H3
InChIKeyARHUJWOCQUWJAO-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.67
Rot. Bonds7

About 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 17434799) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID17434799
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN(C)Cc2nc3ccccc3s2)c(C)n1Cc1ccco1
InChIInChI=1S/C22H23N3O2S/c1-15-11-18(16(2)25(15)12-17-7-6-10-27-17)20(26)13-24(3)14-22-23-19-8-4-5-9-21(19)28-22/h4-11H,12-14H2,1-3H3
InChIKeyARHUJWOCQUWJAO-UHFFFAOYSA-N
XLogP4.67
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 17434799) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CN(C)Cc2nc3ccccc3s2)c(C)n1Cc1ccco1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is ARHUJWOCQUWJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-15-11-18(16(2)25(15)12-17-7-6-10-27-17)20(26)13-24(3)14-22-23-19-8-4-5-9-21(19)28-22/h4-11H,12-14H2,1-3H3.
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 393.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 17434799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).