N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide

C17H14F2N2O3S3 — CID 5019530

IUPACN-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)Nc1ccc2nc(SCC(F)F)sc2c1
InChIInChI=1S/C17H14F2N2O3S3/c1-27(23,24)14-5-3-2-4-11(14)16(22)20-10-6-7-12-13(8-10)26-17(21-12)25-9-15(18)19/h2-8,15H,9H2,1H3,(H,20,22)
InChIKeyILRQWGDDMGUVKJ-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.31
Rot. Bonds6

About N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide

N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide (PubChem CID 5019530) has the molecular formula C17H14F2N2O3S3 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide
PubChem CID5019530
Molecular FormulaC17H14F2N2O3S3
Molecular Weight428.51 g/mol
Exact Mass428.01
IUPAC NameN-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)Nc1ccc2nc(SCC(F)F)sc2c1
InChIInChI=1S/C17H14F2N2O3S3/c1-27(23,24)14-5-3-2-4-11(14)16(22)20-10-6-7-12-13(8-10)26-17(21-12)25-9-15(18)19/h2-8,15H,9H2,1H3,(H,20,22)
InChIKeyILRQWGDDMGUVKJ-UHFFFAOYSA-N
XLogP4.31
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3860840
ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
CID 3772508
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 7267001
2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide
CID 3856074
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 3803307
3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide
CID 4684578
2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 1018306
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 1040773
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide
CID 4546732
2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate
CID 7430883

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide?
The IUPAC name of N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide (CID 5019530) is N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide?
The canonical SMILES for N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide is CS(=O)(=O)c1ccccc1C(=O)Nc1ccc2nc(SCC(F)F)sc2c1.
What is the InChIKey of N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide?
The InChIKey is ILRQWGDDMGUVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O3S3/c1-27(23,24)14-5-3-2-4-11(14)16(22)20-10-6-7-12-13(8-10)26-17(21-12)25-9-15(18)19/h2-8,15H,9H2,1H3,(H,20,22).
What are the key properties of N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide?
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide has a molecular weight of 428.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 5019530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).