N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

C18H20BrN3O4S2 — CID 4142836

IUPACN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESC=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(Br)ccc21
InChIInChI=1S/C18H20BrN3O4S2/c1-2-7-22-14-6-5-13(19)10-15(14)27-18(22)20-16(23)11-28(25,26)12-17(24)21-8-3-4-9-21/h2,5-6,10H,1,3-4,7-9,11-12H2/b20-18-
InChIKeyITZHVBNPANUBNO-ZZEZOPTASA-N
MW486.41 g/mol
LogP2.12
Rot. Bonds6

About N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (PubChem CID 4142836) has the molecular formula C18H20BrN3O4S2 and a molecular weight of 486.41 g/mol. Its IUPAC name is N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
PubChem CID4142836
Molecular FormulaC18H20BrN3O4S2
Molecular Weight486.41 g/mol
Exact Mass485.01
IUPAC NameN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESC=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(Br)ccc21
InChIInChI=1S/C18H20BrN3O4S2/c1-2-7-22-14-6-5-13(19)10-15(14)27-18(22)20-16(23)11-28(25,26)12-17(24)21-8-3-4-9-21/h2,5-6,10H,1,3-4,7-9,11-12H2/b20-18-
InChIKeyITZHVBNPANUBNO-ZZEZOPTASA-N
XLogP2.12
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4082690
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 4178398
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4559034
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 5084826
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3601042
S-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3317508
N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 4615957
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3420141
methyl 2-[[2-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4120743
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 5056392
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3335499
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4113158

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The IUPAC name of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (CID 4142836) is N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.
What is the SMILES notation for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The canonical SMILES for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is C=CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The InChIKey is ITZHVBNPANUBNO-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H20BrN3O4S2/c1-2-7-22-14-6-5-13(19)10-15(14)27-18(22)20-16(23)11-28(25,26)12-17(24)21-8-3-4-9-21/h2,5-6,10H,1,3-4,7-9,11-12H2/b20-18-.
What are the key properties of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide has a molecular weight of 486.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is sourced from PubChem (CID 4142836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).