N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide

C22H17BrClN3O3S2 — CID 121042898

IUPACN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide
SMILESCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc(Br)ccc21
InChIInChI=1S/C22H17BrClN3O3S2/c1-2-27-19-11-6-15(23)13-20(19)31-22(27)25-21(28)14-4-3-5-17(12-14)26-32(29,30)18-9-7-16(24)8-10-18/h3-13,26H,2H2,1H3/b25-22-
InChIKeyMNYAMNXBHGHADZ-LVWGJNHUSA-N
MW550.89 g/mol
LogP5.68
Rot. Bonds5

About N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide

N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide (PubChem CID 121042898) has the molecular formula C22H17BrClN3O3S2 and a molecular weight of 550.89 g/mol. Its IUPAC name is N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide
PubChem CID121042898
Molecular FormulaC22H17BrClN3O3S2
Molecular Weight550.89 g/mol
Exact Mass548.96
IUPAC NameN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide
SMILESCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc(Br)ccc21
InChIInChI=1S/C22H17BrClN3O3S2/c1-2-27-19-11-6-15(23)13-20(19)31-22(27)25-21(28)14-4-3-5-17(12-14)26-32(29,30)18-9-7-16(24)8-10-18/h3-13,26H,2H2,1H3/b25-22-
InChIKeyMNYAMNXBHGHADZ-LVWGJNHUSA-N
XLogP5.68
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.89
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042882
3-(benzenesulfonamido)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 121041699
methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121042988
methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121043021
4-(benzenesulfonamido)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043679
ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 121042978
3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043029
3-[(4-chlorophenyl)sulfonylamino]-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 121042970
ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121042994
3-[(4-chlorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043014
ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 121042959
3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042699

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide?
The IUPAC name of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide (CID 121042898) is N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide is CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide?
The InChIKey is MNYAMNXBHGHADZ-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H17BrClN3O3S2/c1-2-27-19-11-6-15(23)13-20(19)31-22(27)25-21(28)14-4-3-5-17(12-14)26-32(29,30)18-9-7-16(24)8-10-18/h3-13,26H,2H2,1H3/b25-22-.
What are the key properties of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide?
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide has a molecular weight of 550.89 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 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)-3-[(4-chlorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121042898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).