2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine

C19H19N4OS+ — CID 153343470

IUPAC2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine
SMILESCN1C(=Cc2nc[n+](OCCN)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C19H19N4OS/c1-22-17-8-4-5-9-18(17)25-19(22)12-15-14-6-2-3-7-16(14)23(13-21-15)24-11-10-20/h2-9,12-13H,10-11,20H2,1H3/q+1
InChIKeyZFTJPFNOQBBFKR-UHFFFAOYSA-N
MW351.46 g/mol
LogP2.45
Rot. Bonds4

About 2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine

2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine (PubChem CID 153343470) has the molecular formula C19H19N4OS+ and a molecular weight of 351.46 g/mol. Its IUPAC name is 2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine.

Molecular Properties

Compound Name2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine
PubChem CID153343470
Molecular FormulaC19H19N4OS+
Molecular Weight351.46 g/mol
Exact Mass351.13
IUPAC Name2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine
SMILESCN1C(=Cc2nc[n+](OCCN)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C19H19N4OS/c1-22-17-8-4-5-9-18(17)25-19(22)12-15-14-6-2-3-7-16(14)23(13-21-15)24-11-10-20/h2-9,12-13H,10-11,20H2,1H3/q+1
InChIKeyZFTJPFNOQBBFKR-UHFFFAOYSA-N
XLogP2.45
TPSA55.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine?
The IUPAC name of 2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine (CID 153343470) is 2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine.
What is the SMILES notation for 2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine?
The canonical SMILES for 2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine is CN1C(=Cc2nc[n+](OCCN)c3ccccc23)Sc2ccccc21.
What is the InChIKey of 2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine?
The InChIKey is ZFTJPFNOQBBFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N4OS/c1-22-17-8-4-5-9-18(17)25-19(22)12-15-14-6-2-3-7-16(14)23(13-21-15)24-11-10-20/h2-9,12-13H,10-11,20H2,1H3/q+1.
What are the key properties of 2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine?
2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine has a molecular weight of 351.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-1-yl]oxyethanamine is sourced from PubChem (CID 153343470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).