4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C26H33N3O3S2 — CID 43944536

IUPAC4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCCC)CCCC)cc2)sc2cccc(C)c21
InChIInChI=1S/C26H33N3O3S2/c1-5-8-18-28(19-9-6-2)34(31,32)22-15-13-21(14-16-22)25(30)27-26-29(17-7-3)24-20(4)11-10-12-23(24)33-26/h7,10-16H,3,5-6,8-9,17-19H2,1-2,4H3/b27-26-
InChIKeyVQBQNVICWJKVAW-RQZHXJHFSA-N
MW499.70 g/mol
LogP5.53
Rot. Bonds11

About 4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43944536) has the molecular formula C26H33N3O3S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43944536
Molecular FormulaC26H33N3O3S2
Molecular Weight499.70 g/mol
Exact Mass499.20
IUPAC Name4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCCC)CCCC)cc2)sc2cccc(C)c21
InChIInChI=1S/C26H33N3O3S2/c1-5-8-18-28(19-9-6-2)34(31,32)22-15-13-21(14-16-22)25(30)27-26-29(17-7-3)24-20(4)11-10-12-23(24)33-26/h7,10-16H,3,5-6,8-9,17-19H2,1-2,4H3/b27-26-
InChIKeyVQBQNVICWJKVAW-RQZHXJHFSA-N
XLogP5.53
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 55.53
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-[benzyl(ethyl)sulfamoyl]-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944566
4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4614783
4-[bis(2-methoxyethyl)sulfamoyl]-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 18560809
N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenylbenzamide
CID 43943680
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3290198
4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944011
4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944013
4-(diethylsulfamoyl)-N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41202390
methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43942260
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide
CID 4990493
methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 43942019
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-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43944536) is 4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCCC)CCCC)cc2)sc2cccc(C)c21.
What is the InChIKey of 4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is VQBQNVICWJKVAW-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N3O3S2/c1-5-8-18-28(19-9-6-2)34(31,32)22-15-13-21(14-16-22)25(30)27-26-29(17-7-3)24-20(4)11-10-12-23(24)33-26/h7,10-16H,3,5-6,8-9,17-19H2,1-2,4H3/b27-26-.
What are the key properties of 4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 499.70 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43944536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).