2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one

C21H15N3O2S2 — CID 2489851

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1
InChIInChI=1S/C21H15N3O2S2/c25-20-15-7-1-2-8-16(15)23-21(24(20)12-14-6-5-11-26-14)27-13-19-22-17-9-3-4-10-18(17)28-19/h1-11H,12-13H2
InChIKeyZPAWMCWHHWARRS-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.94
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one (PubChem CID 2489851) has the molecular formula C21H15N3O2S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one
PubChem CID2489851
Molecular FormulaC21H15N3O2S2
Molecular Weight405.50 g/mol
Exact Mass405.06
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1
InChIInChI=1S/C21H15N3O2S2/c25-20-15-7-1-2-8-16(15)23-21(24(20)12-14-6-5-11-26-14)27-13-19-22-17-9-3-4-10-18(17)28-19/h1-11H,12-13H2
InChIKeyZPAWMCWHHWARRS-UHFFFAOYSA-N
XLogP4.94
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one (CID 2489851) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one?
The InChIKey is ZPAWMCWHHWARRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S2/c25-20-15-7-1-2-8-16(15)23-21(24(20)12-14-6-5-11-26-14)27-13-19-22-17-9-3-4-10-18(17)28-19/h1-11H,12-13H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one has a molecular weight of 405.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 2489851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).