2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide

C28H33BrN4O2S — CID 155545061

IUPAC2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide
SMILESCN1/C(=C/c2cc[n+](CC(=O)NCCOCCN3CCCC3)c3ccccc23)Sc2ccccc21.[Br-]
InChIInChI=1S/C28H32N4O2S.BrH/c1-30-25-10-4-5-11-26(25)35-28(30)20-22-12-16-32(24-9-3-2-8-23(22)24)21-27(33)29-13-18-34-19-17-31-14-6-7-15-31;/h2-5,8-12,16,20H,6-7,13-15,17-19,21H2,1H3;1H
InChIKeyPNIWGGQISQSTIR-UHFFFAOYSA-N
MW569.57 g/mol
LogP0.90
Rot. Bonds9

About 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide

2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide (PubChem CID 155545061) has the molecular formula C28H33BrN4O2S and a molecular weight of 569.57 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide.

Molecular Properties

Compound Name2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide
PubChem CID155545061
Molecular FormulaC28H33BrN4O2S
Molecular Weight569.57 g/mol
Exact Mass568.15
IUPAC Name2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide
SMILESCN1/C(=C/c2cc[n+](CC(=O)NCCOCCN3CCCC3)c3ccccc23)Sc2ccccc21.[Br-]
InChIInChI=1S/C28H32N4O2S.BrH/c1-30-25-10-4-5-11-26(25)35-28(30)20-22-12-16-32(24-9-3-2-8-23(22)24)21-27(33)29-13-18-34-19-17-31-14-6-7-15-31;/h2-5,8-12,16,20H,6-7,13-15,17-19,21H2,1H3;1H
InChIKeyPNIWGGQISQSTIR-UHFFFAOYSA-N
XLogP0.90
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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N-[1-{[Acetyl-(2-methylsulfanyl-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-phenyl-piperazin-1-yl)-acetamide
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N-(4-ethylphenyl)-2-((1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-1H-indol-3-yl)thio)acetamide
CID 16019619
2-({1-[2-(Azepan-1-YL)-2-oxoethyl]-1H-indol-3-YL}sulfanyl)-N-(2-methoxyethyl)acetamide
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N-methyl-2-({1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N-phenylacetamide
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N-(3-acetamidophenyl)-2-((1-(2-morpholino-2-oxoethyl)-1H-indol-3-yl)sulfonyl)acetamide
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CID 16193465
2-{[1-(2-oxo-2-piperidin-1-ylethyl)-1H-indol-3-yl]thio}-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 16194307
2-((1-(2-morpholino-2-oxoethyl)-1H-indol-3-yl)sulfonyl)-N-(m-tolyl)acetamide
CID 16194744
2-((1-(2-morpholino-2-oxoethyl)-1H-indol-3-yl)sulfonyl)-N-(o-tolyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide?
The IUPAC name of 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide (CID 155545061) is 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide.
What is the SMILES notation for 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide?
The canonical SMILES for 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide is CN1/C(=C/c2cc[n+](CC(=O)NCCOCCN3CCCC3)c3ccccc23)Sc2ccccc21.[Br-].
What is the InChIKey of 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide?
The InChIKey is PNIWGGQISQSTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S.BrH/c1-30-25-10-4-5-11-26(25)35-28(30)20-22-12-16-32(24-9-3-2-8-23(22)24)21-27(33)29-13-18-34-19-17-31-14-6-7-15-31;/h2-5,8-12,16,20H,6-7,13-15,17-19,21H2,1H3;1H.
What are the key properties of 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide?
2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide has a molecular weight of 569.57 g/mol, XLogP of 0.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide is sourced from PubChem (CID 155545061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).