N-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

C20H17FN4OS3 — CID 6615185

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3F)sc2c1
InChIInChI=1S/C20H17FN4OS3/c1-25-9-8-22-19(25)27-12-18(26)23-14-6-7-16-17(10-14)29-20(24-16)28-11-13-4-2-3-5-15(13)21/h2-10H,11-12H2,1H3,(H,23,26)
InChIKeyLOVHAMMTXWVXQM-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.19
Rot. Bonds7

About N-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 6615185) has the molecular formula C20H17FN4OS3 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID6615185
Molecular FormulaC20H17FN4OS3
Molecular Weight444.58 g/mol
Exact Mass444.05
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3F)sc2c1
InChIInChI=1S/C20H17FN4OS3/c1-25-9-8-22-19(25)27-12-18(26)23-14-6-7-16-17(10-14)29-20(24-16)28-11-13-4-2-3-5-15(13)21/h2-10H,11-12H2,1H3,(H,23,26)
InChIKeyLOVHAMMTXWVXQM-UHFFFAOYSA-N
XLogP5.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide with MolForge

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Related Compounds

N-[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]acetamide
CID 20823986
2-({12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)acetamide
CID 20823995
N-(2-{[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino}ethyl)acetamide
CID 25263292
N-({3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}methyl)acetamide
CID 25093444
N-(2-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}ethyl)acetamide
CID 25093449
N-(1,3-Benzothiazol-2-YL)-2-({1-[(4-methylphenyl)methyl]-1H-imidazol-2-YL}sulfanyl)acetamide
CID 7151039
2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide
CID 4262516
N-Phenethyl-2-(2-thiazol-5-yl-benzoimidazol-1-yl)-acetamide
CID 611858
2-(2-thiazol-4-ylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9400179
N-{4-[2-(Dimethylamino)-1-(1H-imidazol-1-yl)propyl]phenyl}-1,3-benzothiazol-2-amine
CID 9842708
Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-imidazol-1-yl-propyl)-phenyl]-amine
CID 9870337
N-(4-fluorophenyl)-2-(2-thiazol-4-ylbenzimidazol-1-yl)acetamide
CID 24513606

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 6615185) is N-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is Cn1ccnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3F)sc2c1.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is LOVHAMMTXWVXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS3/c1-25-9-8-22-19(25)27-12-18(26)23-14-6-7-16-17(10-14)29-20(24-16)28-11-13-4-2-3-5-15(13)21/h2-10H,11-12H2,1H3,(H,23,26).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 444.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 6615185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).