N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide

C23H20BrN3O3S2 — CID 121042586

IUPACN-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2cccc(Br)c21
InChIInChI=1S/C23H20BrN3O3S2/c1-3-27-21-19(24)8-5-9-20(21)31-23(27)25-22(28)16-6-4-7-17(14-16)26-32(29,30)18-12-10-15(2)11-13-18/h4-14,26H,3H2,1-2H3/b25-23-
InChIKeyLORLWFMWQKCLSW-BZZOAKBMSA-N
MW530.47 g/mol
LogP5.34
Rot. Bonds5

About N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide

N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 121042586) has the molecular formula C23H20BrN3O3S2 and a molecular weight of 530.47 g/mol. Its IUPAC name is N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID121042586
Molecular FormulaC23H20BrN3O3S2
Molecular Weight530.47 g/mol
Exact Mass529.01
IUPAC NameN-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2cccc(Br)c21
InChIInChI=1S/C23H20BrN3O3S2/c1-3-27-21-19(24)8-5-9-20(21)31-23(27)25-22(28)16-6-4-7-17(14-16)26-32(29,30)18-12-10-15(2)11-13-18/h4-14,26H,3H2,1-2H3/b25-23-
InChIKeyLORLWFMWQKCLSW-BZZOAKBMSA-N
XLogP5.34
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043813
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide
CID 121042898
3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042558
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042512
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 41004554
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043317
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044606
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042619
ethyl 2-[3-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121042565
3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 121041707
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045472
3-(benzenesulfonamido)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 121041788

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide (CID 121042586) is N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide is CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2cccc(Br)c21.
What is the InChIKey of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is LORLWFMWQKCLSW-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H20BrN3O3S2/c1-3-27-21-19(24)8-5-9-20(21)31-23(27)25-22(28)16-6-4-7-17(14-16)26-32(29,30)18-12-10-15(2)11-13-18/h4-14,26H,3H2,1-2H3/b25-23-.
What are the key properties of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide?
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 530.47 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121042586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).