(2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole

C34H29N2OS+ — CID 44132025

IUPAC(2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole
SMILESC1=CC=C(C=C1)C[N+]2=CC=C(C3=CC=CC=C32)/C=C/C=C\4/N(C5=CC=CC=C5S4)CCOC6=CC=CC=C6
InChIInChI=1S/C34H29N2OS/c1-3-12-27(13-4-1)26-35-23-22-28(30-17-7-8-18-31(30)35)14-11-21-34-36(32-19-9-10-20-33(32)38-34)24-25-37-29-15-5-2-6-16-29/h1-23H,24-26H2/q+1
InChIKeyNTTQQDHGMBVBDB-UHFFFAOYSA-N
MW513.70 g/mol
LogP8.70
Rot. Bonds8

About (2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole

(2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole (PubChem CID 44132025) has the molecular formula C34H29N2OS+ and a molecular weight of 513.70 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole
PubChem CID44132025
Molecular FormulaC34H29N2OS+
Molecular Weight513.70 g/mol
Exact Mass513.20
IUPAC Name(2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole
SMILESC1=CC=C(C=C1)C[N+]2=CC=C(C3=CC=CC=C32)/C=C/C=C\4/N(C5=CC=CC=C5S4)CCOC6=CC=CC=C6
InChIInChI=1S/C34H29N2OS/c1-3-12-27(13-4-1)26-35-23-22-28(30-17-7-8-18-31(30)35)14-11-21-34-36(32-19-9-10-20-33(32)38-34)24-25-37-29-15-5-2-6-16-29/h1-23H,24-26H2/q+1
InChIKeyNTTQQDHGMBVBDB-UHFFFAOYSA-N
XLogP8.70
TPSA41.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity785

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole?
The IUPAC name of (2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole (CID 44132025) is (2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole.
What is the SMILES notation for (2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole?
The canonical SMILES for (2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole is C1=CC=C(C=C1)C[N+]2=CC=C(C3=CC=CC=C32)/C=C/C=C\4/N(C5=CC=CC=C5S4)CCOC6=CC=CC=C6.
What is the InChIKey of (2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole?
The InChIKey is NTTQQDHGMBVBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N2OS/c1-3-12-27(13-4-1)26-35-23-22-28(30-17-7-8-18-31(30)35)14-11-21-34-36(32-19-9-10-20-33(32)38-34)24-25-37-29-15-5-2-6-16-29/h1-23H,24-26H2/q+1.
What are the key properties of (2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole?
(2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole has a molecular weight of 513.70 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole is sourced from PubChem (CID 44132025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).