2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid

C23H21N2O3S+ — CID 18730335

IUPAC2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)S/C(=C\C=C\c1ccc3ccccc3[n+]1C)N2CC(=O)O
InChIInChI=1S/C23H20N2O3S/c1-24-17(11-10-16-6-3-4-8-19(16)24)7-5-9-22-25(15-23(26)27)20-13-12-18(28-2)14-21(20)29-22/h3-14H,15H2,1-2H3/p+1
InChIKeyZNOLQKKTAGRREA-UHFFFAOYSA-O
MW405.50 g/mol
LogP4.22
Rot. Bonds5

About 2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid

2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 18730335) has the molecular formula C23H21N2O3S+ and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid
PubChem CID18730335
Molecular FormulaC23H21N2O3S+
Molecular Weight405.50 g/mol
Exact Mass405.13
IUPAC Name2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)S/C(=C\C=C\c1ccc3ccccc3[n+]1C)N2CC(=O)O
InChIInChI=1S/C23H20N2O3S/c1-24-17(11-10-16-6-3-4-8-19(16)24)7-5-9-22-25(15-23(26)27)20-13-12-18(28-2)14-21(20)29-22/h3-14H,15H2,1-2H3/p+1
InChIKeyZNOLQKKTAGRREA-UHFFFAOYSA-O
XLogP4.22
TPSA53.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid
CID 22950169
2-[2-[3-[3-(carboxymethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid
CID 102573652
(2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate
CID 134100975
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole
CID 6073677
(2Z)-3-ethyl-2-ethylidene-6-methoxy-1,3-benzothiazole
CID 59989538
(2Z)-6-methoxy-2-[(2E,4E,6E)-7-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-3-methyl-1,3-benzothiazole
CID 122534805
(2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole
CID 10223248
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate
CID 10984469
(2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole
CID 159020566
2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid
CID 71129440
N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide
CID 24869189
(2Z)-5-chloro-3-ethyl-6-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 134118902

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid (CID 18730335) is 2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid is COc1ccc2c(c1)S/C(=C\C=C\c1ccc3ccccc3[n+]1C)N2CC(=O)O.
What is the InChIKey of 2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid?
The InChIKey is ZNOLQKKTAGRREA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N2O3S/c1-24-17(11-10-16-6-3-4-8-19(16)24)7-5-9-22-25(15-23(26)27)20-13-12-18(28-2)14-21(20)29-22/h3-14H,15H2,1-2H3/p+1.
What are the key properties of 2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid?
2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 405.50 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 18730335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).