N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C16H12F3N3O3S3 — CID 55374613

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CSc3ccc(C(F)(F)F)cn3)sc2c1
InChIInChI=1S/C16H12F3N3O3S3/c1-28(24,25)10-3-4-11-12(6-10)27-15(21-11)22-13(23)8-26-14-5-2-9(7-20-14)16(17,18)19/h2-7H,8H2,1H3,(H,21,22,23)
InChIKeyPXYZWZKGLMHTCP-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.84
Rot. Bonds5

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 55374613) has the molecular formula C16H12F3N3O3S3 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID55374613
Molecular FormulaC16H12F3N3O3S3
Molecular Weight447.49 g/mol
Exact Mass447.00
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CSc3ccc(C(F)(F)F)cn3)sc2c1
InChIInChI=1S/C16H12F3N3O3S3/c1-28(24,25)10-3-4-11-12(6-10)27-15(21-11)22-13(23)8-26-14-5-2-9(7-20-14)16(17,18)19/h2-7H,8H2,1H3,(H,21,22,23)
InChIKeyPXYZWZKGLMHTCP-UHFFFAOYSA-N
XLogP3.84
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-hydroxy-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 143516408
2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 7254630
1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 142785227
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2349260
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2059533
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 43038588
2-(2,5-difluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 167986896
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1075302
2-(3,4-dimethylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666726

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 55374613) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is CS(=O)(=O)c1ccc2nc(NC(=O)CSc3ccc(C(F)(F)F)cn3)sc2c1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is PXYZWZKGLMHTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S3/c1-28(24,25)10-3-4-11-12(6-10)27-15(21-11)22-13(23)8-26-14-5-2-9(7-20-14)16(17,18)19/h2-7H,8H2,1H3,(H,21,22,23).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 447.49 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 55374613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).