5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole

C17H12N2OS2 — CID 683050

IUPAC5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole
SMILESc1ccc(-c2ncc(CSc3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C17H12N2OS2/c1-2-6-12(7-3-1)16-18-10-13(20-16)11-21-17-19-14-8-4-5-9-15(14)22-17/h1-10H,11H2
InChIKeyMILCDKUISPTBIT-UHFFFAOYSA-N
MW324.43 g/mol
LogP5.24
Rot. Bonds4

About 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole

5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole (PubChem CID 683050) has the molecular formula C17H12N2OS2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole
PubChem CID683050
Molecular FormulaC17H12N2OS2
Molecular Weight324.43 g/mol
Exact Mass324.04
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole
SMILESc1ccc(-c2ncc(CSc3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C17H12N2OS2/c1-2-6-12(7-3-1)16-18-10-13(20-16)11-21-17-19-14-8-4-5-9-15(14)22-17/h1-10H,11H2
InChIKeyMILCDKUISPTBIT-UHFFFAOYSA-N
XLogP5.24
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.43
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole (CID 683050) is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole is c1ccc(-c2ncc(CSc3nc4ccccc4s3)o2)cc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole?
The InChIKey is MILCDKUISPTBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS2/c1-2-6-12(7-3-1)16-18-10-13(20-16)11-21-17-19-14-8-4-5-9-15(14)22-17/h1-10H,11H2.
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole?
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole has a molecular weight of 324.43 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole is sourced from PubChem (CID 683050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).