4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine

C17H9N3OS2 — CID 2377725

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2sc(Sc3ncnc4c3oc3ccccc34)nc2c1
InChIInChI=1S/C17H9N3OS2/c1-3-7-12-10(5-1)14-15(21-12)16(19-9-18-14)23-17-20-11-6-2-4-8-13(11)22-17/h1-9H
InChIKeyNLKUONBNOOBVTR-UHFFFAOYSA-N
MW335.41 g/mol
LogP5.14
Rot. Bonds2

About 4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine

4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 2377725) has the molecular formula C17H9N3OS2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID2377725
Molecular FormulaC17H9N3OS2
Molecular Weight335.41 g/mol
Exact Mass335.02
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2sc(Sc3ncnc4c3oc3ccccc34)nc2c1
InChIInChI=1S/C17H9N3OS2/c1-3-7-12-10(5-1)14-15(21-12)16(19-9-18-14)23-17-20-11-6-2-4-8-13(11)22-17/h1-9H
InChIKeyNLKUONBNOOBVTR-UHFFFAOYSA-N
XLogP5.14
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine (CID 2377725) is 4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2sc(Sc3ncnc4c3oc3ccccc34)nc2c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is NLKUONBNOOBVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N3OS2/c1-3-7-12-10(5-1)14-15(21-12)16(19-9-18-14)23-17-20-11-6-2-4-8-13(11)22-17/h1-9H.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 335.41 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 2377725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).