3-pyren-1-yl-1,3-benzothiazol-3-ium

C23H14NS+ — CID 122209508

IUPAC3-pyren-1-yl-1,3-benzothiazol-3-ium
SMILESc1cc2ccc3ccc(-[n+]4csc5ccccc54)c4ccc(c1)c2c34
InChIInChI=1S/C23H14NS/c1-2-7-21-20(6-1)24(14-25-21)19-13-11-17-9-8-15-4-3-5-16-10-12-18(19)23(17)22(15)16/h1-14H/q+1
InChIKeyNDFZPEHPVZQAKN-UHFFFAOYSA-N
MW336.44 g/mol
LogP6.08
Rot. Bonds1

About 3-pyren-1-yl-1,3-benzothiazol-3-ium

3-pyren-1-yl-1,3-benzothiazol-3-ium (PubChem CID 122209508) has the molecular formula C23H14NS+ and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-pyren-1-yl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-pyren-1-yl-1,3-benzothiazol-3-ium
PubChem CID122209508
Molecular FormulaC23H14NS+
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Name3-pyren-1-yl-1,3-benzothiazol-3-ium
SMILESc1cc2ccc3ccc(-[n+]4csc5ccccc54)c4ccc(c1)c2c34
InChIInChI=1S/C23H14NS/c1-2-7-21-20(6-1)24(14-25-21)19-13-11-17-9-8-15-4-3-5-16-10-12-18(19)23(17)22(15)16/h1-14H/q+1
InChIKeyNDFZPEHPVZQAKN-UHFFFAOYSA-N
XLogP6.08
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-pyren-1-yl-1,3-benzothiazol-3-ium?
The IUPAC name of 3-pyren-1-yl-1,3-benzothiazol-3-ium (CID 122209508) is 3-pyren-1-yl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-pyren-1-yl-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-pyren-1-yl-1,3-benzothiazol-3-ium is c1cc2ccc3ccc(-[n+]4csc5ccccc54)c4ccc(c1)c2c34.
What is the InChIKey of 3-pyren-1-yl-1,3-benzothiazol-3-ium?
The InChIKey is NDFZPEHPVZQAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14NS/c1-2-7-21-20(6-1)24(14-25-21)19-13-11-17-9-8-15-4-3-5-16-10-12-18(19)23(17)22(15)16/h1-14H/q+1.
What are the key properties of 3-pyren-1-yl-1,3-benzothiazol-3-ium?
3-pyren-1-yl-1,3-benzothiazol-3-ium has a molecular weight of 336.44 g/mol, XLogP of 6.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyren-1-yl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 122209508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).