N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

C17H19BrN4O3S — CID 41343489

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCN(C)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C17H19BrN4O3S/c1-20(2)7-8-21(16(25)10-22-14(23)5-6-15(22)24)17-19-12-4-3-11(18)9-13(12)26-17/h3-4,9H,5-8,10H2,1-2H3
InChIKeyRSHOYXQDPMYVRV-UHFFFAOYSA-N
MW439.34 g/mol
LogP2.10
Rot. Bonds6

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 41343489) has the molecular formula C17H19BrN4O3S and a molecular weight of 439.34 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
PubChem CID41343489
Molecular FormulaC17H19BrN4O3S
Molecular Weight439.34 g/mol
Exact Mass438.04
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCN(C)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C17H19BrN4O3S/c1-20(2)7-8-21(16(25)10-22-14(23)5-6-15(22)24)17-19-12-4-3-11(18)9-13(12)26-17/h3-4,9H,5-8,10H2,1-2H3
InChIKeyRSHOYXQDPMYVRV-UHFFFAOYSA-N
XLogP2.10
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44894343
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7208720
N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 16799049
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 40983223
N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44925386
2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium
CID 7507644
N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44894403
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 43965021
2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511268
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 43965016
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide
CID 43962765
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 43963684

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (CID 41343489) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is CN(C)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The InChIKey is RSHOYXQDPMYVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O3S/c1-20(2)7-8-21(16(25)10-22-14(23)5-6-15(22)24)17-19-12-4-3-11(18)9-13(12)26-17/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 439.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 41343489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).