5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one

C17H14N2O3S2 — CID 123488285

IUPAC5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one
SMILESCOc1ccc2sn(CCn3sc4ccccc4c3=O)c(=O)c2c1
InChIInChI=1S/C17H14N2O3S2/c1-22-11-6-7-15-13(10-11)17(21)19(24-15)9-8-18-16(20)12-4-2-3-5-14(12)23-18/h2-7,10H,8-9H2,1H3
InChIKeyUIZPCNLUGPOFDY-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.15
Rot. Bonds4

About 5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one

5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one (PubChem CID 123488285) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one
PubChem CID123488285
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC Name5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one
SMILESCOc1ccc2sn(CCn3sc4ccccc4c3=O)c(=O)c2c1
InChIInChI=1S/C17H14N2O3S2/c1-22-11-6-7-15-13(10-11)17(21)19(24-15)9-8-18-16(20)12-4-2-3-5-14(12)23-18/h2-7,10H,8-9H2,1H3
InChIKeyUIZPCNLUGPOFDY-UHFFFAOYSA-N
XLogP3.15
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one (CID 123488285) is 5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one is COc1ccc2sn(CCn3sc4ccccc4c3=O)c(=O)c2c1.
What is the InChIKey of 5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one?
The InChIKey is UIZPCNLUGPOFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c1-22-11-6-7-15-13(10-11)17(21)19(24-15)9-8-18-16(20)12-4-2-3-5-14(12)23-18/h2-7,10H,8-9H2,1H3.
What are the key properties of 5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one?
5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one has a molecular weight of 358.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 123488285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).