2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide

C16H10BrN3O2S2 — CID 2352842

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C16H10BrN3O2S2/c17-9-5-6-11-13(7-9)24-15(18-11)20-14(21)8-23-16-19-10-3-1-2-4-12(10)22-16/h1-7H,8H2,(H,18,20,21)
InChIKeyOVTKOZRGWDPDID-UHFFFAOYSA-N
MW420.31 g/mol
LogP4.93
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2352842) has the molecular formula C16H10BrN3O2S2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide
PubChem CID2352842
Molecular FormulaC16H10BrN3O2S2
Molecular Weight420.31 g/mol
Exact Mass418.94
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C16H10BrN3O2S2/c17-9-5-6-11-13(7-9)24-15(18-11)20-14(21)8-23-16-19-10-3-1-2-4-12(10)22-16/h1-7H,8H2,(H,18,20,21)
InChIKeyOVTKOZRGWDPDID-UHFFFAOYSA-N
XLogP4.93
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide (CID 2352842) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide is O=C(CSc1nc2ccccc2o1)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is OVTKOZRGWDPDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O2S2/c17-9-5-6-11-13(7-9)24-15(18-11)20-14(21)8-23-16-19-10-3-1-2-4-12(10)22-16/h1-7H,8H2,(H,18,20,21).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 420.31 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2352842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).