2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide

C18H20N2O2S3 — CID 142682269

IUPAC2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCSc1nc2ccc(S(=O)(=O)Nc3ccc(C(C)C)cc3)cc2s1
InChIInChI=1S/C18H20N2O2S3/c1-4-23-18-19-16-10-9-15(11-17(16)24-18)25(21,22)20-14-7-5-13(6-8-14)12(2)3/h5-12,20H,4H2,1-3H3
InChIKeyXCBSCYBYUREZHD-UHFFFAOYSA-N
MW392.57 g/mol
LogP5.33
Rot. Bonds6

About 2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide

2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 142682269) has the molecular formula C18H20N2O2S3 and a molecular weight of 392.57 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID142682269
Molecular FormulaC18H20N2O2S3
Molecular Weight392.57 g/mol
Exact Mass392.07
IUPAC Name2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCSc1nc2ccc(S(=O)(=O)Nc3ccc(C(C)C)cc3)cc2s1
InChIInChI=1S/C18H20N2O2S3/c1-4-23-18-19-16-10-9-15(11-17(16)24-18)25(21,22)20-14-7-5-13(6-8-14)12(2)3/h5-12,20H,4H2,1-3H3
InChIKeyXCBSCYBYUREZHD-UHFFFAOYSA-N
XLogP5.33
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682262
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50840019
2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
CID 142682349
N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682266
2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682315
N-cyclohexyl-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682357
2-ethylsulfanyl-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 142682264
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide
CID 50839994
N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682318
4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 71843254
(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10200307
4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 83280704

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide (CID 142682269) is 2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide is CCSc1nc2ccc(S(=O)(=O)Nc3ccc(C(C)C)cc3)cc2s1.
What is the InChIKey of 2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is XCBSCYBYUREZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S3/c1-4-23-18-19-16-10-9-15(11-17(16)24-18)25(21,22)20-14-7-5-13(6-8-14)12(2)3/h5-12,20H,4H2,1-3H3.
What are the key properties of 2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide?
2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 392.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 142682269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).