2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid

C24H26N3O2S2+ — CID 118199230

IUPAC2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid
SMILESC[n+]1ccc(C=C2Sc3ccccc3N2CCCSCC(N)C(=O)O)c2ccccc21
InChIInChI=1S/C24H25N3O2S2/c1-26-13-11-17(18-7-2-3-8-20(18)26)15-23-27(21-9-4-5-10-22(21)31-23)12-6-14-30-16-19(25)24(28)29/h2-5,7-11,13,15,19H,6,12,14,16,25H2,1H3/p+1
InChIKeyUWVDYABDOXYCHT-UHFFFAOYSA-O
MW452.63 g/mol
LogP4.11
Rot. Bonds8

About 2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid

2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid (PubChem CID 118199230) has the molecular formula C24H26N3O2S2+ and a molecular weight of 452.63 g/mol. Its IUPAC name is 2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid
PubChem CID118199230
Molecular FormulaC24H26N3O2S2+
Molecular Weight452.63 g/mol
Exact Mass452.15
IUPAC Name2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid
SMILESC[n+]1ccc(C=C2Sc3ccccc3N2CCCSCC(N)C(=O)O)c2ccccc21
InChIInChI=1S/C24H25N3O2S2/c1-26-13-11-17(18-7-2-3-8-20(18)26)15-23-27(21-9-4-5-10-22(21)31-23)12-6-14-30-16-19(25)24(28)29/h2-5,7-11,13,15,19H,6,12,14,16,25H2,1H3/p+1
InChIKeyUWVDYABDOXYCHT-UHFFFAOYSA-O
XLogP4.11
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide
CID 134124052
(2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate
CID 87172300
actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide
CID 160747274
6-[2-[2-[4-(diethylaminomethyl)phenyl]-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoate
CID 157430039
3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 162051975
3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 152889713
2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol
CID 164844441
(2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 134100946
11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid
CID 124635360
(2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid
CID 101343305
5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid
CID 71608972
1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol
CID 177476359

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid (CID 118199230) is 2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid is C[n+]1ccc(C=C2Sc3ccccc3N2CCCSCC(N)C(=O)O)c2ccccc21.
What is the InChIKey of 2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid?
The InChIKey is UWVDYABDOXYCHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N3O2S2/c1-26-13-11-17(18-7-2-3-8-20(18)26)15-23-27(21-9-4-5-10-22(21)31-23)12-6-14-30-16-19(25)24(28)29/h2-5,7-11,13,15,19H,6,12,14,16,25H2,1H3/p+1.
What are the key properties of 2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid?
2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid has a molecular weight of 452.63 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid is sourced from PubChem (CID 118199230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).