N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide

C23H19Cl2N3O3S2 — CID 5123141

IUPACN-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(Cl)ccc(Cl)c3n2C)cc1
InChIInChI=1S/C23H19Cl2N3O3S2/c1-3-28(16-7-5-4-6-8-16)33(30,31)17-11-9-15(10-12-17)22(29)26-23-27(2)20-18(24)13-14-19(25)21(20)32-23/h4-14H,3H2,1-2H3/b26-23-
InChIKeyRLISOTDKCDJRPA-RWEWTDSWSA-N
MW520.46 g/mol
LogP5.50
Rot. Bonds5

About N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide

N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide (PubChem CID 5123141) has the molecular formula C23H19Cl2N3O3S2 and a molecular weight of 520.46 g/mol. Its IUPAC name is N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
PubChem CID5123141
Molecular FormulaC23H19Cl2N3O3S2
Molecular Weight520.46 g/mol
Exact Mass519.02
IUPAC NameN-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(Cl)ccc(Cl)c3n2C)cc1
InChIInChI=1S/C23H19Cl2N3O3S2/c1-3-28(16-7-5-4-6-8-16)33(30,31)17-11-9-15(10-12-17)22(29)26-23-27(2)20-18(24)13-14-19(25)21(20)32-23/h4-14H,3H2,1-2H3/b26-23-
InChIKeyRLISOTDKCDJRPA-RWEWTDSWSA-N
XLogP5.50
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?
The IUPAC name of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide (CID 5123141) is N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?
The canonical SMILES for N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(Cl)ccc(Cl)c3n2C)cc1.
What is the InChIKey of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?
The InChIKey is RLISOTDKCDJRPA-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3S2/c1-3-28(16-7-5-4-6-8-16)33(30,31)17-11-9-15(10-12-17)22(29)26-23-27(2)20-18(24)13-14-19(25)21(20)32-23/h4-14H,3H2,1-2H3/b26-23-.
What are the key properties of N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide has a molecular weight of 520.46 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 5123141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).