2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

C16H13FN2OS2 — CID 963436

IUPAC2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CSCc1ccccc1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C16H13FN2OS2/c17-12-6-7-13-14(8-12)22-16(18-13)19-15(20)10-21-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,19,20)
InChIKeyMBXZDWWCTBOIIL-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.31
Rot. Bonds5

About 2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 963436) has the molecular formula C16H13FN2OS2 and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
PubChem CID963436
Molecular FormulaC16H13FN2OS2
Molecular Weight332.43 g/mol
Exact Mass332.05
IUPAC Name2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CSCc1ccccc1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C16H13FN2OS2/c17-12-6-7-13-14(8-12)22-16(18-13)19-15(20)10-21-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,19,20)
InChIKeyMBXZDWWCTBOIIL-UHFFFAOYSA-N
XLogP4.31
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 42982352
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 16545610
2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4569770
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 953564
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8787341
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 42982369
2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2218666
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 24509129
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 108806521
2-(4-benzoylphenoxy)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 2550667
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 78826947
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17448144

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (CID 963436) is 2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is O=C(CSCc1ccccc1)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is MBXZDWWCTBOIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS2/c17-12-6-7-13-14(8-12)22-16(18-13)19-15(20)10-21-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,19,20).
What are the key properties of 2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 332.43 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 963436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).