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

C23H20FN3O4S2 — CID 121041894

IUPACN-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)c1cccc(NS(=O)(=O)c3ccc(F)cc3)c1)n2C
InChIInChI=1S/C23H20FN3O4S2/c1-3-31-18-9-12-20-21(14-18)32-23(27(20)2)25-22(28)15-5-4-6-17(13-15)26-33(29,30)19-10-7-16(24)8-11-19/h4-14,26H,3H2,1-2H3/b25-23-
InChIKeySBAHKHFETXORHN-BZZOAKBMSA-N
MW485.56 g/mol
LogP4.32
Rot. Bonds6

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

N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 121041894) has the molecular formula C23H20FN3O4S2 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-fluorophenyl)sulfonylamino]benzamide
PubChem CID121041894
Molecular FormulaC23H20FN3O4S2
Molecular Weight485.56 g/mol
Exact Mass485.09
IUPAC NameN-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)c1cccc(NS(=O)(=O)c3ccc(F)cc3)c1)n2C
InChIInChI=1S/C23H20FN3O4S2/c1-3-31-18-9-12-20-21(14-18)32-23(27(20)2)25-22(28)15-5-4-6-17(13-15)26-33(29,30)19-10-7-16(24)8-11-19/h4-14,26H,3H2,1-2H3/b25-23-
InChIKeySBAHKHFETXORHN-BZZOAKBMSA-N
XLogP4.32
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043155
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121042116
ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 121042054
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043250
3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042882
N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043372
4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121044724
methyl 2-[6-ethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121043403
3-[(4-chlorophenyl)sulfonylamino]-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 121042970
3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043029
3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042172
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043463

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-fluorophenyl)sulfonylamino]benzamide?
The IUPAC name of N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-fluorophenyl)sulfonylamino]benzamide (CID 121041894) is N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-fluorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-fluorophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-fluorophenyl)sulfonylamino]benzamide is CCOc1ccc2c(c1)s/c(=N\C(=O)c1cccc(NS(=O)(=O)c3ccc(F)cc3)c1)n2C.
What is the InChIKey of N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-fluorophenyl)sulfonylamino]benzamide?
The InChIKey is SBAHKHFETXORHN-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H20FN3O4S2/c1-3-31-18-9-12-20-21(14-18)32-23(27(20)2)25-22(28)15-5-4-6-17(13-15)26-33(29,30)19-10-7-16(24)8-11-19/h4-14,26H,3H2,1-2H3/b25-23-.
What are the key properties of N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-fluorophenyl)sulfonylamino]benzamide?
N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 485.56 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121041894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).