N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide

C25H22F2N2O4S2 — CID 2461168

IUPACN-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)N(c2ccc(SC(F)F)cc2)c2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C25H22F2N2O4S2/c1-31-19-12-15(13-20(32-2)23(19)33-3)14-22(30)29(16-8-10-17(11-9-16)34-24(26)27)25-28-18-6-4-5-7-21(18)35-25/h4-13,24H,14H2,1-3H3
InChIKeyCCAJTAJXGKEMAS-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.54
Rot. Bonds9

About N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide

N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 2461168) has the molecular formula C25H22F2N2O4S2 and a molecular weight of 516.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID2461168
Molecular FormulaC25H22F2N2O4S2
Molecular Weight516.59 g/mol
Exact Mass516.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)N(c2ccc(SC(F)F)cc2)c2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C25H22F2N2O4S2/c1-31-19-12-15(13-20(32-2)23(19)33-3)14-22(30)29(16-8-10-17(11-9-16)34-24(26)27)25-28-18-6-4-5-7-21(18)35-25/h4-13,24H,14H2,1-3H3
InChIKeyCCAJTAJXGKEMAS-UHFFFAOYSA-N
XLogP6.54
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 50904394
N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 34189686
N-(4-methyl-1,3-thiazol-2-yl)-N-phenyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2671893
N-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-2-(2-methoxyphenoxy)acetamide
CID 2467124
N-(1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 2461820
(3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2417100
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
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 8820324
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2-methylpropanamide
CID 9208855
N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-2-(2-methoxyphenoxy)acetamide
CID 2526399
N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 8696722

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 2461168) is N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(CC(=O)N(c2ccc(SC(F)F)cc2)c2nc3ccccc3s2)cc(OC)c1OC.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is CCAJTAJXGKEMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4S2/c1-31-19-12-15(13-20(32-2)23(19)33-3)14-22(30)29(16-8-10-17(11-9-16)34-24(26)27)25-28-18-6-4-5-7-21(18)35-25/h4-13,24H,14H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 516.59 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 2461168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).