3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid

C25H23N2O4S2+ — CID 76760398

IUPAC3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
SMILESO=COCCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CCC(=O)O)Sc2ccccc21
InChIInChI=1S/C25H22N2O4S2/c28-18-31-17-16-27-20-9-5-7-11-22(20)33-24(27)13-3-1-2-12-23-26(15-14-25(29)30)19-8-4-6-10-21(19)32-23/h1-13,18H,14-17H2/p+1
InChIKeyAGCHPKQSLWEAHW-UHFFFAOYSA-O
MW479.60 g/mol
LogP4.86
Rot. Bonds10

About 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid

3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid (PubChem CID 76760398) has the molecular formula C25H23N2O4S2+ and a molecular weight of 479.60 g/mol. Its IUPAC name is 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
PubChem CID76760398
Molecular FormulaC25H23N2O4S2+
Molecular Weight479.60 g/mol
Exact Mass479.11
IUPAC Name3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
SMILESO=COCCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CCC(=O)O)Sc2ccccc21
InChIInChI=1S/C25H22N2O4S2/c28-18-31-17-16-27-20-9-5-7-11-22(20)33-24(27)13-3-1-2-12-23-26(15-14-25(29)30)19-8-4-6-10-21(19)32-23/h1-13,18H,14-17H2/p+1
InChIKeyAGCHPKQSLWEAHW-UHFFFAOYSA-O
XLogP4.86
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide
CID 91869543
3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 123782022
6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 23640126
8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate
CID 23637632
2-[(2Z)-2-[(2E,4E)-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanol bromide
CID 14177477
3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate
CID 54375597
(2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole
CID 91972133
6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 20737271
2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium
CID 159231565
2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 20594923
ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate
CID 23526006
triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium
CID 58675647

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?
The IUPAC name of 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid (CID 76760398) is 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid is O=COCCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CCC(=O)O)Sc2ccccc21.
What is the InChIKey of 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?
The InChIKey is AGCHPKQSLWEAHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22N2O4S2/c28-18-31-17-16-27-20-9-5-7-11-22(20)33-24(27)13-3-1-2-12-23-26(15-14-25(29)30)19-8-4-6-10-21(19)32-23/h1-13,18H,14-17H2/p+1.
What are the key properties of 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?
3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid has a molecular weight of 479.60 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 76760398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).