N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide

C24H30ClN3O3S2 — CID 4107936

IUPACN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(Cl)ccc(C)c3n2C)cc1
InChIInChI=1S/C24H30ClN3O3S2/c1-5-7-15-28(16-8-6-2)33(30,31)19-12-10-18(11-13-19)23(29)26-24-27(4)21-17(3)9-14-20(25)22(21)32-24/h9-14H,5-8,15-16H2,1-4H3/b26-24-
InChIKeyVOWXYRVQLYCWOO-LCUIJRPUSA-N
MW508.11 g/mol
LogP5.53
Rot. Bonds9

About N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide

N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide (PubChem CID 4107936) has the molecular formula C24H30ClN3O3S2 and a molecular weight of 508.11 g/mol. Its IUPAC name is N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide
PubChem CID4107936
Molecular FormulaC24H30ClN3O3S2
Molecular Weight508.11 g/mol
Exact Mass507.14
IUPAC NameN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(Cl)ccc(C)c3n2C)cc1
InChIInChI=1S/C24H30ClN3O3S2/c1-5-7-15-28(16-8-6-2)33(30,31)19-12-10-18(11-13-19)23(29)26-24-27(4)21-17(3)9-14-20(25)22(21)32-24/h9-14H,5-8,15-16H2,1-4H3/b26-24-
InChIKeyVOWXYRVQLYCWOO-LCUIJRPUSA-N
XLogP5.53
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.11
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079934
4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4656838
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide
CID 41364141
4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5253197
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 40885080
ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3458641
4-(dipropylsulfamoyl)-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4284456
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 5123141
N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide
CID 43938893
4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4122255
4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939423
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3317686

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide?
The IUPAC name of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide (CID 4107936) is N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide.
What is the SMILES notation for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide?
The canonical SMILES for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(Cl)ccc(C)c3n2C)cc1.
What is the InChIKey of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide?
The InChIKey is VOWXYRVQLYCWOO-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H30ClN3O3S2/c1-5-7-15-28(16-8-6-2)33(30,31)19-12-10-18(11-13-19)23(29)26-24-27(4)21-17(3)9-14-20(25)22(21)32-24/h9-14H,5-8,15-16H2,1-4H3/b26-24-.
What are the key properties of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide?
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide has a molecular weight of 508.11 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide is sourced from PubChem (CID 4107936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).