2-(1,3-benzothiazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C18H20N2O2S2 — CID 2620992

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nc3ccccc3s2)c1C
InChIInChI=1S/C18H20N2O2S2/c1-12-10-14(13(2)20(12)8-9-22-3)16(21)11-23-18-19-15-6-4-5-7-17(15)24-18/h4-7,10H,8-9,11H2,1-3H3
InChIKeyUAZNIWWJUPYNTI-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.34
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2620992) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2620992
Molecular FormulaC18H20N2O2S2
Molecular Weight360.50 g/mol
Exact Mass360.10
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nc3ccccc3s2)c1C
InChIInChI=1S/C18H20N2O2S2/c1-12-10-14(13(2)20(12)8-9-22-3)16(21)11-23-18-19-15-6-4-5-7-17(15)24-18/h4-7,10H,8-9,11H2,1-3H3
InChIKeyUAZNIWWJUPYNTI-UHFFFAOYSA-N
XLogP4.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.34
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-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2620992) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is COCCn1c(C)cc(C(=O)CSc2nc3ccccc3s2)c1C.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is UAZNIWWJUPYNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c1-12-10-14(13(2)20(12)8-9-22-3)16(21)11-23-18-19-15-6-4-5-7-17(15)24-18/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 360.50 g/mol, XLogP of 4.34, 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-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2620992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).