5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C34H25N2OS+ — CID 123659902

IUPAC5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCCCC1Oc2c(-c3c4ccccc4cc4ccc(-c5nc6ccccc6s5)cc34)ccc3ccc[n+]1c23
InChIInChI=1S/C34H25N2OS/c1-2-8-30-36-18-7-10-21-16-17-26(33(37-30)32(21)36)31-25-11-4-3-9-22(25)19-23-14-15-24(20-27(23)31)34-35-28-12-5-6-13-29(28)38-34/h3-7,9-20,30H,2,8H2,1H3/q+1
InChIKeyBOHPRFNXAKJOQS-UHFFFAOYSA-N
MW509.65 g/mol
LogP9.07
Rot. Bonds4

About 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 123659902) has the molecular formula C34H25N2OS+ and a molecular weight of 509.65 g/mol. Its IUPAC name is 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID123659902
Molecular FormulaC34H25N2OS+
Molecular Weight509.65 g/mol
Exact Mass509.17
IUPAC Name5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCCCC1Oc2c(-c3c4ccccc4cc4ccc(-c5nc6ccccc6s5)cc34)ccc3ccc[n+]1c23
InChIInChI=1S/C34H25N2OS/c1-2-8-30-36-18-7-10-21-16-17-26(33(37-30)32(21)36)31-25-11-4-3-9-22(25)19-23-14-15-24(20-27(23)31)34-35-28-12-5-6-13-29(28)38-34/h3-7,9-20,30H,2,8H2,1H3/q+1
InChIKeyBOHPRFNXAKJOQS-UHFFFAOYSA-N
XLogP9.07
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-dimethyl-6H-indolo[1,2-c][1,3]benzoxazine
CID 118532056
2-[6-[6-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole
CID 146335079
8-Methoxy-5-[5-[4-[5-(8-methoxyquinolin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]quinoline
CID 16081247
2-Quinolin-8-yloxy-1,3-benzothiazole
CID 132487795
1-(2-(benzo[d]thiazol-2-ylthio)benzo[h]quinolin-3-yl)-N-(4-ethoxyphenyl)methanimine
CID 135564115
2-(9-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
CID 164618049
2-(8-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
CID 164618724
2-[2-[[3-[6-(2-Methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole
CID 10128962
(2E)-2-[(2Z,4E)-5-[6,7-dimethyl-1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole
CID 22892657
3-[2-(1,4-dihydronaphthalen-1-yloxy)ethyl]-2-[(1E,3E)-5-[6,7-dimethyl-1-(2-naphthalen-1-yloxyethyl)-4H-quinolin-4-yl]-3-methylpenta-1,3-dienyl]benzo[g][1,3]benzothiazol-3-ium
CID 22948601

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 123659902) is 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is CCCC1Oc2c(-c3c4ccccc4cc4ccc(-c5nc6ccccc6s5)cc34)ccc3ccc[n+]1c23.
What is the InChIKey of 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is BOHPRFNXAKJOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N2OS/c1-2-8-30-36-18-7-10-21-16-17-26(33(37-30)32(21)36)31-25-11-4-3-9-22(25)19-23-14-15-24(20-27(23)31)34-35-28-12-5-6-13-29(28)38-34/h3-7,9-20,30H,2,8H2,1H3/q+1.
What are the key properties of 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 509.65 g/mol, XLogP of 9.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 123659902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).