2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole

C38H29N2OS+ — CID 123566524

IUPAC2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole
SMILESCCCOc1ccc(-c2c3ccccc3cc3c2ccc2c(-c4nc5ccccc5s4)cccc23)c2ccc[n+](C)c12
InChIInChI=1S/C38H29N2OS/c1-3-22-41-34-20-19-28(30-14-9-21-40(2)37(30)34)36-25-11-5-4-10-24(25)23-32-26-12-8-13-31(27(26)17-18-29(32)36)38-39-33-15-6-7-16-35(33)42-38/h4-21,23H,3,22H2,1-2H3/q+1
InChIKeyRWOIXVWWPMPNGV-UHFFFAOYSA-N
MW561.73 g/mol
LogP9.86
Rot. Bonds5

About 2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole

2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole (PubChem CID 123566524) has the molecular formula C38H29N2OS+ and a molecular weight of 561.73 g/mol. Its IUPAC name is 2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole
PubChem CID123566524
Molecular FormulaC38H29N2OS+
Molecular Weight561.73 g/mol
Exact Mass561.20
IUPAC Name2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole
SMILESCCCOc1ccc(-c2c3ccccc3cc3c2ccc2c(-c4nc5ccccc5s4)cccc23)c2ccc[n+](C)c12
InChIInChI=1S/C38H29N2OS/c1-3-22-41-34-20-19-28(30-14-9-21-40(2)37(30)34)36-25-11-5-4-10-24(25)23-32-26-12-8-13-31(27(26)17-18-29(32)36)38-39-33-15-6-7-16-35(33)42-38/h4-21,23H,3,22H2,1-2H3/q+1
InChIKeyRWOIXVWWPMPNGV-UHFFFAOYSA-N
XLogP9.86
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole with MolForge

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Related Compounds

(2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155515850
2-(9-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164618048
2-(8-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164618723
5-(1,3-Benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 54312984
2-[[8-(4-Methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-5-(trifluoromethyl)-1,3-benzothiazole
CID 22115581
6-Butan-2-yloxy-5-fluoro-2-(6-fluoro-3-methoxyquinolin-8-yl)-1,3-benzothiazole
CID 145443729
2-[6-[6-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole
CID 146335079
6-[5-(1,3-Difluoro-6-methylnaphthalen-2-yl)-2-pyridinyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335313
6-[(1S)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazole
CID 175288090
5-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol
CID 135534599
2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole
CID 171037375
8-Methoxy-5-[5-[4-[5-(8-methoxyquinolin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]quinoline
CID 16081247

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole (CID 123566524) is 2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole is CCCOc1ccc(-c2c3ccccc3cc3c2ccc2c(-c4nc5ccccc5s4)cccc23)c2ccc[n+](C)c12.
What is the InChIKey of 2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole?
The InChIKey is RWOIXVWWPMPNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N2OS/c1-3-22-41-34-20-19-28(30-14-9-21-40(2)37(30)34)36-25-11-5-4-10-24(25)23-32-26-12-8-13-31(27(26)17-18-29(32)36)38-39-33-15-6-7-16-35(33)42-38/h4-21,23H,3,22H2,1-2H3/q+1.
What are the key properties of 2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole?
2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole has a molecular weight of 561.73 g/mol, XLogP of 9.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-methyl-8-propoxyquinolin-1-ium-5-yl)benzo[a]anthracen-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 123566524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).