4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C22H23N3O4S2 — CID 41364224

IUPAC4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C22H23N3O4S2/c1-4-13-25-19-12-9-17(29-3)14-20(19)30-22(25)23-21(26)15-5-10-18(11-6-15)31(27,28)24(2)16-7-8-16/h4-6,9-12,14,16H,1,7-8,13H2,2-3H3/b23-22-
InChIKeyVBTJTQFFITYOEX-FCQUAONHSA-N
MW457.58 g/mol
LogP3.42
Rot. Bonds7

About 4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 41364224) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID41364224
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Name4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C22H23N3O4S2/c1-4-13-25-19-12-9-17(29-3)14-20(19)30-22(25)23-21(26)15-5-10-18(11-6-15)31(27,28)24(2)16-7-8-16/h4-6,9-12,14,16H,1,7-8,13H2,2-3H3/b23-22-
InChIKeyVBTJTQFFITYOEX-FCQUAONHSA-N
XLogP3.42
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41364421
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3380936
4-tert-butyl-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5206212
4-(dimethylsulfamoyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 2152640
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 18572808
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 3351669
4-[cyclopropyl(methyl)sulfamoyl]-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 41364356
4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41364418
4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41364173
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[cyclopropyl(methyl)sulfamoyl]benzamide
CID 41364170
methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 5178057
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 41364224) is 4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2cc(OC)ccc21.
What is the InChIKey of 4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is VBTJTQFFITYOEX-FCQUAONHSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-4-13-25-19-12-9-17(29-3)14-20(19)30-22(25)23-21(26)15-5-10-18(11-6-15)31(27,28)24(2)16-7-8-16/h4-6,9-12,14,16H,1,7-8,13H2,2-3H3/b23-22-.
What are the key properties of 4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 457.58 g/mol, XLogP of 3.42, 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-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41364224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).