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

C22H18BrN3O3S2 — CID 121043813

IUPAC4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2cccc(Br)c21
InChIInChI=1S/C22H18BrN3O3S2/c1-2-26-20-18(23)9-6-10-19(20)30-22(26)24-21(27)15-11-13-16(14-12-15)25-31(28,29)17-7-4-3-5-8-17/h3-14,25H,2H2,1H3/b24-22-
InChIKeyGZTLJYXLTWXJDI-GYHWCHFESA-N
MW516.44 g/mol
LogP5.03
Rot. Bonds5

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

4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121043813) has the molecular formula C22H18BrN3O3S2 and a molecular weight of 516.44 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID121043813
Molecular FormulaC22H18BrN3O3S2
Molecular Weight516.44 g/mol
Exact Mass515.00
IUPAC Name4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2cccc(Br)c21
InChIInChI=1S/C22H18BrN3O3S2/c1-2-26-20-18(23)9-6-10-19(20)30-22(26)24-21(27)15-11-13-16(14-12-15)25-31(28,29)17-7-4-3-5-8-17/h3-14,25H,2H2,1H3/b24-22-
InChIKeyGZTLJYXLTWXJDI-GYHWCHFESA-N
XLogP5.03
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonamido)-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043683
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042586
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044606
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045472
4-(benzenesulfonamido)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043679
4-(benzenesulfonamido)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 121043702
4-(benzenesulfonamido)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 121043811
4-(benzenesulfonamido)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 121043724
4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043797
2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523773
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044066
4-(benzenesulfonamido)-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043819

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121043813) is 4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2cccc(Br)c21.
What is the InChIKey of 4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is GZTLJYXLTWXJDI-GYHWCHFESA-N. The full InChI is InChI=1S/C22H18BrN3O3S2/c1-2-26-20-18(23)9-6-10-19(20)30-22(26)24-21(27)15-11-13-16(14-12-15)25-31(28,29)17-7-4-3-5-8-17/h3-14,25H,2H2,1H3/b24-22-.
What are the key properties of 4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 516.44 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121043813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).