2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide

C19H18FN3O2S2 — CID 9439212

IUPAC2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C19H18FN3O2S2/c1-23(10-17(24)21-14-6-4-5-13(20)9-14)19(25)12-26-11-18-22-15-7-2-3-8-16(15)27-18/h2-9H,10-12H2,1H3,(H,21,24)
InChIKeySEDXWWNDZZBVLZ-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.77
Rot. Bonds7

About 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide

2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide (PubChem CID 9439212) has the molecular formula C19H18FN3O2S2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide
PubChem CID9439212
Molecular FormulaC19H18FN3O2S2
Molecular Weight403.50 g/mol
Exact Mass403.08
IUPAC Name2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C19H18FN3O2S2/c1-23(10-17(24)21-14-6-4-5-13(20)9-14)19(25)12-26-11-18-22-15-7-2-3-8-16(15)27-18/h2-9H,10-12H2,1H3,(H,21,24)
InChIKeySEDXWWNDZZBVLZ-UHFFFAOYSA-N
XLogP3.77
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 18087782
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide
CID 55742857
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide
CID 8801611
3-amino-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
CID 119683514
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-4-oxopentanamide
CID 9439621
N-[2-(3-fluoroanilino)-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 17393016
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide
CID 33499249
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-phenylsulfanylpropanamide
CID 9439766
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9438320
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide
CID 55763157
N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 55708084

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide (CID 9439212) is 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide is CN(CC(=O)Nc1cccc(F)c1)C(=O)CSCc1nc2ccccc2s1.
What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide?
The InChIKey is SEDXWWNDZZBVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S2/c1-23(10-17(24)21-14-6-4-5-13(20)9-14)19(25)12-26-11-18-22-15-7-2-3-8-16(15)27-18/h2-9H,10-12H2,1H3,(H,21,24).
What are the key properties of 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide?
2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide has a molecular weight of 403.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 9439212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).