N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide

C18H12Br2N4O3S2 — CID 43989383

IUPACN-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide
SMILESO=C(COCC(=O)Nc1nc2c(Br)cccc2s1)Nc1nc2c(Br)cccc2s1
InChIInChI=1S/C18H12Br2N4O3S2/c19-9-3-1-5-11-15(9)23-17(28-11)21-13(25)7-27-8-14(26)22-18-24-16-10(20)4-2-6-12(16)29-18/h1-6H,7-8H2,(H,21,23,25)(H,22,24,26)
InChIKeyDLUFKWCAAOJEEJ-UHFFFAOYSA-N
MW556.26 g/mol
LogP5.02
Rot. Bonds6

About N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide

N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide (PubChem CID 43989383) has the molecular formula C18H12Br2N4O3S2 and a molecular weight of 556.26 g/mol. Its IUPAC name is N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide.

Molecular Properties

Compound NameN-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide
PubChem CID43989383
Molecular FormulaC18H12Br2N4O3S2
Molecular Weight556.26 g/mol
Exact Mass553.87
IUPAC NameN-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide
SMILESO=C(COCC(=O)Nc1nc2c(Br)cccc2s1)Nc1nc2c(Br)cccc2s1
InChIInChI=1S/C18H12Br2N4O3S2/c19-9-3-1-5-11-15(9)23-17(28-11)21-13(25)7-27-8-14(26)22-18-24-16-10(20)4-2-6-12(16)29-18/h1-6H,7-8H2,(H,21,23,25)(H,22,24,26)
InChIKeyDLUFKWCAAOJEEJ-UHFFFAOYSA-N
XLogP5.02
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.26
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromo-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7203050
N-(4-bromo-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
CID 43989482
N-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 41235361
N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
CID 7202695
N-(4-bromo-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 7189855
N-(4-bromo-1,3-benzothiazol-2-yl)-2-chlorobenzamide
CID 7202712
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methoxyacetamide
CID 53269300
1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea
CID 121080985
N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
CID 18586072
N-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide
CID 43989493
N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41235389
2-(2,6-dimethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19217838

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide?
The IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide (CID 43989383) is N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide.
What is the SMILES notation for N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide?
The canonical SMILES for N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide is O=C(COCC(=O)Nc1nc2c(Br)cccc2s1)Nc1nc2c(Br)cccc2s1.
What is the InChIKey of N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide?
The InChIKey is DLUFKWCAAOJEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2N4O3S2/c19-9-3-1-5-11-15(9)23-17(28-11)21-13(25)7-27-8-14(26)22-18-24-16-10(20)4-2-6-12(16)29-18/h1-6H,7-8H2,(H,21,23,25)(H,22,24,26).
What are the key properties of N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide?
N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide has a molecular weight of 556.26 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide is sourced from PubChem (CID 43989383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).