N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide

C18H18BrN3O3S2 — CID 2152677

IUPACN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C18H18BrN3O3S2/c1-4-22-15-10-7-13(19)11-16(15)26-18(22)20-17(23)12-5-8-14(9-6-12)27(24,25)21(2)3/h5-11H,4H2,1-3H3/b20-18-
InChIKeySIFNLOJEJOWREB-ZZEZOPTASA-N
MW468.40 g/mol
LogP3.48
Rot. Bonds4

About N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide

N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide (PubChem CID 2152677) has the molecular formula C18H18BrN3O3S2 and a molecular weight of 468.40 g/mol. Its IUPAC name is N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
PubChem CID2152677
Molecular FormulaC18H18BrN3O3S2
Molecular Weight468.40 g/mol
Exact Mass467.00
IUPAC NameN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C18H18BrN3O3S2/c1-4-22-15-10-7-13(19)11-16(15)26-18(22)20-17(23)12-5-8-14(9-6-12)27(24,25)21(2)3/h5-11H,4H2,1-3H3/b20-18-
InChIKeySIFNLOJEJOWREB-ZZEZOPTASA-N
XLogP3.48
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 43984735
4-(dimethylsulfamoyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 2152640
ethyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152629
4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4124533
4-acetyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2104756
methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152608
4-(dimethylsulfamoyl)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984872
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide
CID 4990493
4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079509
ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152626
4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2104887
4-(diethylsulfamoyl)-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047893

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide (CID 2152677) is N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide?
The InChIKey is SIFNLOJEJOWREB-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H18BrN3O3S2/c1-4-22-15-10-7-13(19)11-16(15)26-18(22)20-17(23)12-5-8-14(9-6-12)27(24,25)21(2)3/h5-11H,4H2,1-3H3/b20-18-.
What are the key properties of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide?
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide has a molecular weight of 468.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 2152677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).