4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C21H22FN3O3S2 — CID 4614783

IUPAC4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cccc(F)c21
InChIInChI=1S/C21H22FN3O3S2/c1-4-14-25-19-17(22)8-7-9-18(19)29-21(25)23-20(26)15-10-12-16(13-11-15)30(27,28)24(5-2)6-3/h4,7-13H,1,5-6,14H2,2-3H3/b23-21-
InChIKeyLNEINMFUVQMZSA-LNVKXUELSA-N
MW447.56 g/mol
LogP3.80
Rot. Bonds7

About 4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4614783) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4614783
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cccc(F)c21
InChIInChI=1S/C21H22FN3O3S2/c1-4-14-25-19-17(22)8-7-9-18(19)29-21(25)23-20(26)15-10-12-16(13-11-15)30(27,28)24(5-2)6-3/h4,7-13H,1,5-6,14H2,2-3H3/b23-21-
InChIKeyLNEINMFUVQMZSA-LNVKXUELSA-N
XLogP3.80
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(diethylsulfamoyl)-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41149378
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3290198
methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4565809
4-[benzyl(ethyl)sulfamoyl]-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944566
4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944536
4-[benzyl(ethyl)sulfamoyl]-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41001497
4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4612435
4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2159212
4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944011
4-[bis(2-methoxyethyl)sulfamoyl]-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 18560809
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4170013
4-(diethylsulfamoyl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 5112689

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4614783) is 4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cccc(F)c21.
What is the InChIKey of 4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is LNEINMFUVQMZSA-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-4-14-25-19-17(22)8-7-9-18(19)29-21(25)23-20(26)15-10-12-16(13-11-15)30(27,28)24(5-2)6-3/h4,7-13H,1,5-6,14H2,2-3H3/b23-21-.
What are the key properties of 4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 447.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4614783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).