N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide

C21H23N3O5S2 — CID 18572808

IUPACN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H23N3O5S2/c1-6-11-24-16-12-17(28-4)18(29-5)13-19(16)30-21(24)22-20(25)14-7-9-15(10-8-14)31(26,27)23(2)3/h6-10,12-13H,1,11H2,2-5H3/b22-21-
InChIKeyIAFFVFZEIFRWAF-DQRAZIAOSA-N
MW461.57 g/mol
LogP2.90
Rot. Bonds7

About N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide

N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide (PubChem CID 18572808) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
PubChem CID18572808
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H23N3O5S2/c1-6-11-24-16-12-17(28-4)18(29-5)13-19(16)30-21(24)22-20(25)14-7-9-15(10-8-14)31(26,27)23(2)3/h6-10,12-13H,1,11H2,2-5H3/b22-21-
InChIKeyIAFFVFZEIFRWAF-DQRAZIAOSA-N
XLogP2.90
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 41134150
4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979245
4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043843
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
CID 40951542
4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40951378
ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 43979308
4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41364224
4-[cyclopropyl(methyl)sulfamoyl]-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 41364356
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 40697761
4-(diethylsulfamoyl)-N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41134050
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethylsulfonylbenzamide
CID 41016463
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 40508854

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide (CID 18572808) is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide?
The InChIKey is IAFFVFZEIFRWAF-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-6-11-24-16-12-17(28-4)18(29-5)13-19(16)30-21(24)22-20(25)14-7-9-15(10-8-14)31(26,27)23(2)3/h6-10,12-13H,1,11H2,2-5H3/b22-21-.
What are the key properties of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide?
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide has a molecular weight of 461.57 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 18572808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).