2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid

C31H36N3O4S2+ — CID 76566071

IUPAC2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid
SMILESCCCS(=O)(=O)NCC[n+]1ccc(C=CC(C)=CC=C2Sc3cc(C)ccc3N2CC(=O)O)c2cc(C)ccc21
InChIInChI=1S/C31H35N3O4S2/c1-5-18-40(37,38)32-15-17-33-16-14-25(26-19-23(3)7-11-27(26)33)10-6-22(2)9-13-30-34(21-31(35)36)28-12-8-24(4)20-29(28)39-30/h6-14,16,19-20,32H,5,15,17-18,21H2,1-4H3/p+1
InChIKeyKPKIMBFTDLRVNV-UHFFFAOYSA-O
MW578.78 g/mol
LogP5.57
Rot. Bonds11

About 2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid

2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 76566071) has the molecular formula C31H36N3O4S2+ and a molecular weight of 578.78 g/mol. Its IUPAC name is 2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid
PubChem CID76566071
Molecular FormulaC31H36N3O4S2+
Molecular Weight578.78 g/mol
Exact Mass578.21
IUPAC Name2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid
SMILESCCCS(=O)(=O)NCC[n+]1ccc(C=CC(C)=CC=C2Sc3cc(C)ccc3N2CC(=O)O)c2cc(C)ccc21
InChIInChI=1S/C31H35N3O4S2/c1-5-18-40(37,38)32-15-17-33-16-14-25(26-19-23(3)7-11-27(26)33)10-6-22(2)9-13-30-34(21-31(35)36)28-12-8-24(4)20-29(28)39-30/h6-14,16,19-20,32H,5,15,17-18,21H2,1-4H3/p+1
InChIKeyKPKIMBFTDLRVNV-UHFFFAOYSA-O
XLogP5.57
TPSA90.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.78
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid (CID 76566071) is 2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid is CCCS(=O)(=O)NCC[n+]1ccc(C=CC(C)=CC=C2Sc3cc(C)ccc3N2CC(=O)O)c2cc(C)ccc21.
What is the InChIKey of 2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid?
The InChIKey is KPKIMBFTDLRVNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35N3O4S2/c1-5-18-40(37,38)32-15-17-33-16-14-25(26-19-23(3)7-11-27(26)33)10-6-22(2)9-13-30-34(21-31(35)36)28-12-8-24(4)20-29(28)39-30/h6-14,16,19-20,32H,5,15,17-18,21H2,1-4H3/p+1.
What are the key properties of 2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid?
2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 578.78 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 76566071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).