3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid

C26H26N3O4S+ — CID 154505042

IUPAC3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid
SMILESCc1ccc2sc(C(C#N)=C3N(CCC(=O)O)c4ccccc4C3(C)C)[n+](CCC(=O)O)c2c1
InChIInChI=1S/C26H25N3O4S/c1-16-8-9-21-20(14-16)29(13-11-23(32)33)25(34-21)17(15-27)24-26(2,3)18-6-4-5-7-19(18)28(24)12-10-22(30)31/h4-9,14H,10-13H2,1-3H3,(H-,30,31,32,33)/p+1
InChIKeyWUNMNKFZFZJQMV-UHFFFAOYSA-O
MW476.58 g/mol
LogP4.48
Rot. Bonds7

About 3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid

3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid (PubChem CID 154505042) has the molecular formula C26H26N3O4S+ and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid
PubChem CID154505042
Molecular FormulaC26H26N3O4S+
Molecular Weight476.58 g/mol
Exact Mass476.16
IUPAC Name3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid
SMILESCc1ccc2sc(C(C#N)=C3N(CCC(=O)O)c4ccccc4C3(C)C)[n+](CCC(=O)O)c2c1
InChIInChI=1S/C26H25N3O4S/c1-16-8-9-21-20(14-16)29(13-11-23(32)33)25(34-21)17(15-27)24-26(2,3)18-6-4-5-7-19(18)28(24)12-10-22(30)31/h4-9,14H,10-13H2,1-3H3,(H-,30,31,32,33)/p+1
InChIKeyWUNMNKFZFZJQMV-UHFFFAOYSA-O
XLogP4.48
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid?
The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid (CID 154505042) is 3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid is Cc1ccc2sc(C(C#N)=C3N(CCC(=O)O)c4ccccc4C3(C)C)[n+](CCC(=O)O)c2c1.
What is the InChIKey of 3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid?
The InChIKey is WUNMNKFZFZJQMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25N3O4S/c1-16-8-9-21-20(14-16)29(13-11-23(32)33)25(34-21)17(15-27)24-26(2,3)18-6-4-5-7-19(18)28(24)12-10-22(30)31/h4-9,14H,10-13H2,1-3H3,(H-,30,31,32,33)/p+1.
What are the key properties of 3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid?
3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid has a molecular weight of 476.58 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid is sourced from PubChem (CID 154505042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).