N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide

C18H18ClN3O3S2 — CID 4595842

IUPACN-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
SMILESCc1c(Cl)ccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n(C)c12
InChIInChI=1S/C18H18ClN3O3S2/c1-11-14(19)9-10-15-16(11)22(4)18(26-15)20-17(23)12-5-7-13(8-6-12)27(24,25)21(2)3/h5-10H,1-4H3/b20-18-
InChIKeySMZHRWAQUGSGSS-ZZEZOPTASA-N
MW423.95 g/mol
LogP3.19
Rot. Bonds3

About N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide

N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide (PubChem CID 4595842) has the molecular formula C18H18ClN3O3S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
PubChem CID4595842
Molecular FormulaC18H18ClN3O3S2
Molecular Weight423.95 g/mol
Exact Mass423.05
IUPAC NameN-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
SMILESCc1c(Cl)ccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n(C)c12
InChIInChI=1S/C18H18ClN3O3S2/c1-11-14(19)9-10-15-16(11)22(4)18(26-15)20-17(23)12-5-7-13(8-6-12)27(24,25)21(2)3/h5-10H,1-4H3/b20-18-
InChIKeySMZHRWAQUGSGSS-ZZEZOPTASA-N
XLogP3.19
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4686327
4-[methyl(phenyl)sulfamoyl]-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2152779
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4119246
4-ethylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7553228
4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41203375
N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide
CID 43938893
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide
CID 41364141
4-[benzyl(methyl)sulfamoyl]-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2152749
4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4609685
N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopentyl(methyl)sulfamoyl]benzamide
CID 43947397
4-fluoro-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3345967
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide
CID 4107936

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide (CID 4595842) is N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide is Cc1c(Cl)ccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n(C)c12.
What is the InChIKey of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide?
The InChIKey is SMZHRWAQUGSGSS-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H18ClN3O3S2/c1-11-14(19)9-10-15-16(11)22(4)18(26-15)20-17(23)12-5-7-13(8-6-12)27(24,25)21(2)3/h5-10H,1-4H3/b20-18-.
What are the key properties of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide?
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide has a molecular weight of 423.95 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 4595842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).