2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide

C18H14ClF3N2O3S3 — CID 3809520

IUPAC2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(SCCC(F)(F)F)sc3c2)c(Cl)c1
InChIInChI=1S/C18H14ClF3N2O3S3/c1-30(26,27)11-3-4-12(13(19)9-11)16(25)23-10-2-5-14-15(8-10)29-17(24-14)28-7-6-18(20,21)22/h2-5,8-9H,6-7H2,1H3,(H,23,25)
InChIKeyXZUSNFGTUIKFML-UHFFFAOYSA-N
MW494.97 g/mol
LogP5.65
Rot. Bonds6

About 2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide

2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide (PubChem CID 3809520) has the molecular formula C18H14ClF3N2O3S3 and a molecular weight of 494.97 g/mol. Its IUPAC name is 2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
PubChem CID3809520
Molecular FormulaC18H14ClF3N2O3S3
Molecular Weight494.97 g/mol
Exact Mass493.98
IUPAC Name2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(SCCC(F)(F)F)sc3c2)c(Cl)c1
InChIInChI=1S/C18H14ClF3N2O3S3/c1-30(26,27)11-3-4-12(13(19)9-11)16(25)23-10-2-5-14-15(8-10)29-17(24-14)28-7-6-18(20,21)22/h2-5,8-9H,6-7H2,1H3,(H,23,25)
InChIKeyXZUSNFGTUIKFML-UHFFFAOYSA-N
XLogP5.65
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.97
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
CID 4584857
methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
CID 3689879
ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
CID 4645054
2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 25261062
N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide
CID 3412229
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide
CID 5019530
N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide
CID 4546732
2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 3263962
2,4-dichloro-N-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23764949
2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide
CID 3686055
2-chloro-N-(4-chloro-3-iodophenyl)-4-methylsulfonylbenzamide
CID 121004678

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide (CID 3809520) is 2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide is CS(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(SCCC(F)(F)F)sc3c2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is XZUSNFGTUIKFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O3S3/c1-30(26,27)11-3-4-12(13(19)9-11)16(25)23-10-2-5-14-15(8-10)29-17(24-14)28-7-6-18(20,21)22/h2-5,8-9H,6-7H2,1H3,(H,23,25).
What are the key properties of 2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 494.97 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 3809520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).