6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium

C19H21N2OS+ — CID 170907367

IUPAC6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium
SMILESCOc1ccc2c(c1)sc(-c1ccc(N3CCCC3)cc1)[n+]2C
InChIInChI=1S/C19H21N2OS/c1-20-17-10-9-16(22-2)13-18(17)23-19(20)14-5-7-15(8-6-14)21-11-3-4-12-21/h5-10,13H,3-4,11-12H2,1-2H3/q+1
InChIKeyHIDQWQZDCZLYCB-UHFFFAOYSA-N
MW325.46 g/mol
LogP4.00
Rot. Bonds3

About 6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium

6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium (PubChem CID 170907367) has the molecular formula C19H21N2OS+ and a molecular weight of 325.46 g/mol. Its IUPAC name is 6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium
PubChem CID170907367
Molecular FormulaC19H21N2OS+
Molecular Weight325.46 g/mol
Exact Mass325.14
IUPAC Name6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium
SMILESCOc1ccc2c(c1)sc(-c1ccc(N3CCCC3)cc1)[n+]2C
InChIInChI=1S/C19H21N2OS/c1-20-17-10-9-16(22-2)13-18(17)23-19(20)14-5-7-15(8-6-14)21-11-3-4-12-21/h5-10,13H,3-4,11-12H2,1-2H3/q+1
InChIKeyHIDQWQZDCZLYCB-UHFFFAOYSA-N
XLogP4.00
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium?
The IUPAC name of 6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium (CID 170907367) is 6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium.
What is the SMILES notation for 6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium?
The canonical SMILES for 6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium is COc1ccc2c(c1)sc(-c1ccc(N3CCCC3)cc1)[n+]2C.
What is the InChIKey of 6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium?
The InChIKey is HIDQWQZDCZLYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2OS/c1-20-17-10-9-16(22-2)13-18(17)23-19(20)14-5-7-15(8-6-14)21-11-3-4-12-21/h5-10,13H,3-4,11-12H2,1-2H3/q+1.
What are the key properties of 6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium?
6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium has a molecular weight of 325.46 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium is sourced from PubChem (CID 170907367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).