3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide

C18H20N4O3S2 — CID 46560240

IUPAC3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1cc(C(=O)N/N=c2\sc3ccccc3n2C)cc(C)c1C
InChIInChI=1S/C18H20N4O3S2/c1-11-9-13(10-16(12(11)2)27(24,25)19-3)17(23)20-21-18-22(4)14-7-5-6-8-15(14)26-18/h5-10,19H,1-4H3,(H,20,23)/b21-18-
InChIKeyFSYHEWASERSOOF-UZYVYHOESA-N
MW404.52 g/mol
LogP2.01
Rot. Bonds4

About 3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide

3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide (PubChem CID 46560240) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide
PubChem CID46560240
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Name3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1cc(C(=O)N/N=c2\sc3ccccc3n2C)cc(C)c1C
InChIInChI=1S/C18H20N4O3S2/c1-11-9-13(10-16(12(11)2)27(24,25)19-3)17(23)20-21-18-22(4)14-7-5-6-8-15(14)26-18/h5-10,19H,1-4H3,(H,20,23)/b21-18-
InChIKeyFSYHEWASERSOOF-UZYVYHOESA-N
XLogP2.01
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide?
The IUPAC name of 3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide (CID 46560240) is 3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide?
The canonical SMILES for 3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide is CNS(=O)(=O)c1cc(C(=O)N/N=c2\sc3ccccc3n2C)cc(C)c1C.
What is the InChIKey of 3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide?
The InChIKey is FSYHEWASERSOOF-UZYVYHOESA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-11-9-13(10-16(12(11)2)27(24,25)19-3)17(23)20-21-18-22(4)14-7-5-6-8-15(14)26-18/h5-10,19H,1-4H3,(H,20,23)/b21-18-.
What are the key properties of 3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide?
3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide has a molecular weight of 404.52 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide is sourced from PubChem (CID 46560240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).