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

C23H25N3O3S2 — CID 40996818

IUPAC4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(CC)ccc3n2C)cc1
InChIInChI=1S/C23H25N3O3S2/c1-5-14-26(15-6-2)31(28,29)19-11-9-18(10-12-19)22(27)24-23-25(4)20-13-8-17(7-3)16-21(20)30-23/h5-6,8-13,16H,1-2,7,14-15H2,3-4H3/b24-23-
InChIKeyZPQHONOTQGXBQZ-VHXPQNKSSA-N
MW455.61 g/mol
LogP3.91
Rot. Bonds8

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

4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40996818) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID40996818
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(CC)ccc3n2C)cc1
InChIInChI=1S/C23H25N3O3S2/c1-5-14-26(15-6-2)31(28,29)19-11-9-18(10-12-19)22(27)24-23-25(4)20-13-8-17(7-3)16-21(20)30-23/h5-6,8-13,16H,1-2,7,14-15H2,3-4H3/b24-23-
InChIKeyZPQHONOTQGXBQZ-VHXPQNKSSA-N
XLogP3.91
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.91
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-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40951378
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985122
ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4681528
4-(dibutylsulfamoyl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984161
ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3633064
4-[butyl(ethyl)sulfamoyl]-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984160
4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048227
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 40996574
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997299
4-(diethylsulfamoyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 41235533
methyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 5205278
4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 42388148

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40996818) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(CC)ccc3n2C)cc1.
What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is ZPQHONOTQGXBQZ-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-5-14-26(15-6-2)31(28,29)19-11-9-18(10-12-19)22(27)24-23-25(4)20-13-8-17(7-3)16-21(20)30-23/h5-6,8-13,16H,1-2,7,14-15H2,3-4H3/b24-23-.
What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 455.61 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40996818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).