1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide

C15H12ClFN2O2S3 — CID 50839680

IUPAC1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
SMILESCSc1nc2ccc(NS(=O)(=O)Cc3c(F)cccc3Cl)cc2s1
InChIInChI=1S/C15H12ClFN2O2S3/c1-22-15-18-13-6-5-9(7-14(13)23-15)19-24(20,21)8-10-11(16)3-2-4-12(10)17/h2-7,19H,8H2,1H3
InChIKeyJZBDDPVQYDDCQE-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.75
Rot. Bonds5

About 1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide

1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide (PubChem CID 50839680) has the molecular formula C15H12ClFN2O2S3 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
PubChem CID50839680
Molecular FormulaC15H12ClFN2O2S3
Molecular Weight402.93 g/mol
Exact Mass401.97
IUPAC Name1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
SMILESCSc1nc2ccc(NS(=O)(=O)Cc3c(F)cccc3Cl)cc2s1
InChIInChI=1S/C15H12ClFN2O2S3/c1-22-15-18-13-6-5-9(7-14(13)23-15)19-24(20,21)8-10-11(16)3-2-4-12(10)17/h2-7,19H,8H2,1H3
InChIKeyJZBDDPVQYDDCQE-UHFFFAOYSA-N
XLogP4.75
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682750
3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide
CID 79585484
3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50840016
1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 50839709
1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 71843124
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 1040773
N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 60788689
2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine
CID 43228519
1-(2-chloro-6-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide
CID 99971656
2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine
CID 103087444
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide (CID 50839680) is 1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide is CSc1nc2ccc(NS(=O)(=O)Cc3c(F)cccc3Cl)cc2s1.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide?
The InChIKey is JZBDDPVQYDDCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O2S3/c1-22-15-18-13-6-5-9(7-14(13)23-15)19-24(20,21)8-10-11(16)3-2-4-12(10)17/h2-7,19H,8H2,1H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide?
1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide has a molecular weight of 402.93 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide is sourced from PubChem (CID 50839680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).