4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide

C22H25N3O4S2 — CID 41364032

IUPAC4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)n(CC)c12
InChIInChI=1S/C22H25N3O4S2/c1-4-25-20-18(29-5-2)7-6-8-19(20)30-22(25)23-21(26)15-9-13-17(14-10-15)31(27,28)24(3)16-11-12-16/h6-10,13-14,16H,4-5,11-12H2,1-3H3/b23-22-
InChIKeyNKLMJBZFBQQQTK-FCQUAONHSA-N
MW459.59 g/mol
LogP3.65
Rot. Bonds7

About 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide

4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 41364032) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID41364032
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)n(CC)c12
InChIInChI=1S/C22H25N3O4S2/c1-4-25-20-18(29-5-2)7-6-8-19(20)30-22(25)23-21(26)15-9-13-17(14-10-15)31(27,28)24(3)16-11-12-16/h6-10,13-14,16H,4-5,11-12H2,1-3H3/b23-22-
InChIKeyNKLMJBZFBQQQTK-FCQUAONHSA-N
XLogP3.65
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2158782
4-[cyclopentyl(methyl)sulfamoyl]-N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43947437
4-[cyclopropyl(methyl)sulfamoyl]-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 41364356
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41203689
N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 40888516
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 4195493
4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 2155563
4-(dipropylsulfamoyl)-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885835
N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43944651
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4080829
4-[benzyl(methyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939445
4-[benzyl(methyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944555

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 41364032) is 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)n(CC)c12.
What is the InChIKey of 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is NKLMJBZFBQQQTK-FCQUAONHSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-4-25-20-18(29-5-2)7-6-8-19(20)30-22(25)23-21(26)15-9-13-17(14-10-15)31(27,28)24(3)16-11-12-16/h6-10,13-14,16H,4-5,11-12H2,1-3H3/b23-22-.
What are the key properties of 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 459.59 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(methyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41364032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).