N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide

C25H17F2N3OS2 — CID 16560119

IUPACN-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(N(C(=O)Cc2csc(-c3cccc(F)c3)n2)c2nc3ccccc3s2)cc1F
InChIInChI=1S/C25H17F2N3OS2/c1-15-9-10-19(13-20(15)27)30(25-29-21-7-2-3-8-22(21)33-25)23(31)12-18-14-32-24(28-18)16-5-4-6-17(26)11-16/h2-11,13-14H,12H2,1H3
InChIKeyKMMQGQHYIFDSQR-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.91
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide

N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 16560119) has the molecular formula C25H17F2N3OS2 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
PubChem CID16560119
Molecular FormulaC25H17F2N3OS2
Molecular Weight477.56 g/mol
Exact Mass477.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(N(C(=O)Cc2csc(-c3cccc(F)c3)n2)c2nc3ccccc3s2)cc1F
InChIInChI=1S/C25H17F2N3OS2/c1-15-9-10-19(13-20(15)27)30(25-29-21-7-2-3-8-22(21)33-25)23(31)12-18-14-32-24(28-18)16-5-4-6-17(26)11-16/h2-11,13-14H,12H2,1H3
InChIKeyKMMQGQHYIFDSQR-UHFFFAOYSA-N
XLogP6.91
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 16560118
N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(9-oxoacridin-10-yl)acetamide
CID 16583753
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 78775525
N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 18283172
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 86920323
N-[1-(2,5-difluorophenyl)ethyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 86926512
N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16600650
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-propylamino]acetic acid
CID 119204753
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-(3-methoxyphenyl)acetamide
CID 2550239
N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)acetamide
CID 2573049
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-piperidin-4-ylacetamide;dihydrochloride
CID 119441255
2-[butan-2-yl-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 119955178

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide (CID 16560119) is N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide is Cc1ccc(N(C(=O)Cc2csc(-c3cccc(F)c3)n2)c2nc3ccccc3s2)cc1F.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is KMMQGQHYIFDSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N3OS2/c1-15-9-10-19(13-20(15)27)30(25-29-21-7-2-3-8-22(21)33-25)23(31)12-18-14-32-24(28-18)16-5-4-6-17(26)11-16/h2-11,13-14H,12H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide?
N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 477.56 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 16560119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).