N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide

C23H20FN3O3S2 — CID 121044614

IUPACN-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccc(F)cc3)cc1)n2C
InChIInChI=1S/C23H20FN3O3S2/c1-3-15-4-13-20-21(14-15)31-23(27(20)2)25-22(28)16-5-9-18(10-6-16)26-32(29,30)19-11-7-17(24)8-12-19/h4-14,26H,3H2,1-2H3/b25-23-
InChIKeyVJMPNTDMBJYXES-BZZOAKBMSA-N
MW469.56 g/mol
LogP4.48
Rot. Bonds5

About N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide

N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 121044614) has the molecular formula C23H20FN3O3S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
PubChem CID121044614
Molecular FormulaC23H20FN3O3S2
Molecular Weight469.56 g/mol
Exact Mass469.09
IUPAC NameN-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccc(F)cc3)cc1)n2C
InChIInChI=1S/C23H20FN3O3S2/c1-3-15-4-13-20-21(14-15)31-23(27(20)2)25-22(28)16-5-9-18(10-6-16)26-32(29,30)19-11-7-17(24)8-12-19/h4-14,26H,3H2,1-2H3/b25-23-
InChIKeyVJMPNTDMBJYXES-BZZOAKBMSA-N
XLogP4.48
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonamido)-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043819
N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044636
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 43979868
ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 121042054
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044537
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 40996574
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121043961
4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121045072
methyl 3-(2-ethoxy-2-oxoethyl)-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121044560
ethyl 2-[6-butyl-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121044621
4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121044724
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 121043821

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The IUPAC name of N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide (CID 121044614) is N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide is CCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccc(F)cc3)cc1)n2C.
What is the InChIKey of N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The InChIKey is VJMPNTDMBJYXES-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H20FN3O3S2/c1-3-15-4-13-20-21(14-15)31-23(27(20)2)25-22(28)16-5-9-18(10-6-16)26-32(29,30)19-11-7-17(24)8-12-19/h4-14,26H,3H2,1-2H3/b25-23-.
What are the key properties of N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide?
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 469.56 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121044614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).