3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole

C28H28N3S+ — CID 66830890

IUPAC3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
SMILESCCCCCc1nc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C28H28N3S/c1-3-4-6-19-27-29-23(20-28-30(2)25-17-11-12-18-26(25)32-28)22-15-9-10-16-24(22)31(27)21-13-7-5-8-14-21/h5,7-18,20H,3-4,6,19H2,1-2H3/q+1
InChIKeyLVSVAIQDHUBCSF-UHFFFAOYSA-N
MW438.62 g/mol
LogP6.78
Rot. Bonds6

About 3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole

3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole (PubChem CID 66830890) has the molecular formula C28H28N3S+ and a molecular weight of 438.62 g/mol. Its IUPAC name is 3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
PubChem CID66830890
Molecular FormulaC28H28N3S+
Molecular Weight438.62 g/mol
Exact Mass438.20
IUPAC Name3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
SMILESCCCCCc1nc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C28H28N3S/c1-3-4-6-19-27-29-23(20-28-30(2)25-17-11-12-18-26(25)32-28)22-15-9-10-16-24(22)31(27)21-13-7-5-8-14-21/h5,7-18,20H,3-4,6,19H2,1-2H3/q+1
InChIKeyLVSVAIQDHUBCSF-UHFFFAOYSA-N
XLogP6.78
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The IUPAC name of 3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole (CID 66830890) is 3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole.
What is the SMILES notation for 3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The canonical SMILES for 3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole is CCCCCc1nc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.
What is the InChIKey of 3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The InChIKey is LVSVAIQDHUBCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N3S/c1-3-4-6-19-27-29-23(20-28-30(2)25-17-11-12-18-26(25)32-28)22-15-9-10-16-24(22)31(27)21-13-7-5-8-14-21/h5,7-18,20H,3-4,6,19H2,1-2H3/q+1.
What are the key properties of 3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole has a molecular weight of 438.62 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 66830890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).