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

C26H29BrN4OS — CID 155524999

IUPAC2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide bromide
SMILESCN1/C(=C/c2cc[n+](CC(=O)NCCN3CCCC3)c3ccccc23)Sc2ccccc21.[Br-]
InChIInChI=1S/C26H28N4OS.BrH/c1-28-23-10-4-5-11-24(23)32-26(28)18-20-12-16-30(22-9-3-2-8-21(20)22)19-25(31)27-13-17-29-14-6-7-15-29;/h2-5,8-12,16,18H,6-7,13-15,17,19H2,1H3;1H
InChIKeyWMPVNGKLWXKETG-UHFFFAOYSA-N
MW525.52 g/mol
LogP0.88
Rot. Bonds6

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

2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide bromide (PubChem CID 155524999) has the molecular formula C26H29BrN4OS and a molecular weight of 525.52 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide bromide.

Molecular Properties

Compound Name2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide bromide
PubChem CID155524999
Molecular FormulaC26H29BrN4OS
Molecular Weight525.52 g/mol
Exact Mass524.12
IUPAC Name2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide bromide
SMILESCN1/C(=C/c2cc[n+](CC(=O)NCCN3CCCC3)c3ccccc23)Sc2ccccc21.[Br-]
InChIInChI=1S/C26H28N4OS.BrH/c1-28-23-10-4-5-11-24(23)32-26(28)18-20-12-16-30(22-9-3-2-8-21(20)22)19-25(31)27-13-17-29-14-6-7-15-29;/h2-5,8-12,16,18H,6-7,13-15,17,19H2,1H3;1H
InChIKeyWMPVNGKLWXKETG-UHFFFAOYSA-N
XLogP0.88
TPSA39.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 134578342
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CID 3356385
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CID 5128077
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CID 10626865
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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-pyrrolidin-1-ylethyl)acetamide bromide?
The IUPAC name of 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide bromide (CID 155524999) is 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)acetamide bromide?
The canonical SMILES for 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide bromide is CN1/C(=C/c2cc[n+](CC(=O)NCCN3CCCC3)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-pyrrolidin-1-ylethyl)acetamide bromide?
The InChIKey is WMPVNGKLWXKETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS.BrH/c1-28-23-10-4-5-11-24(23)32-26(28)18-20-12-16-30(22-9-3-2-8-21(20)22)19-25(31)27-13-17-29-14-6-7-15-29;/h2-5,8-12,16,18H,6-7,13-15,17,19H2,1H3;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-pyrrolidin-1-ylethyl)acetamide bromide?
2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide bromide has a molecular weight of 525.52 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-pyrrolidin-1-ylethyl)acetamide bromide is sourced from PubChem (CID 155524999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).