2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid

C23H21N2O4S2+ — CID 101069653

IUPAC2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid
SMILESCCC(=Cc1sc2ccccc2[n+]1CC(=O)O)C=C1Sc2ccccc2N1CC(=O)O
InChIInChI=1S/C23H20N2O4S2/c1-2-15(11-20-24(13-22(26)27)16-7-3-5-9-18(16)30-20)12-21-25(14-23(28)29)17-8-4-6-10-19(17)31-21/h3-12H,2,13-14H2,1H3,(H-,26,27,28,29)/p+1
InChIKeyFTDGWZANXAZTAI-UHFFFAOYSA-O
MW453.57 g/mol
LogP4.61
Rot. Bonds7

About 2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid

2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 101069653) has the molecular formula C23H21N2O4S2+ and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid
PubChem CID101069653
Molecular FormulaC23H21N2O4S2+
Molecular Weight453.57 g/mol
Exact Mass453.09
IUPAC Name2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid
SMILESCCC(=Cc1sc2ccccc2[n+]1CC(=O)O)C=C1Sc2ccccc2N1CC(=O)O
InChIInChI=1S/C23H20N2O4S2/c1-2-15(11-20-24(13-22(26)27)16-7-3-5-9-18(16)30-20)12-21-25(14-23(28)29)17-8-4-6-10-19(17)31-21/h3-12H,2,13-14H2,1H3,(H-,26,27,28,29)/p+1
InChIKeyFTDGWZANXAZTAI-UHFFFAOYSA-O
XLogP4.61
TPSA81.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol
CID 22310324
4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid
CID 101069654
2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid
CID 54249752
2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetic acid
CID 6914181
trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium
CID 58716187
(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole
CID 58708551
(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
CID 13008044
2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid
CID 59391515
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
2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide
CID 53424074
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole
CID 177477613
3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]propanoic acid
CID 46499562

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid (CID 101069653) is 2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid is CCC(=Cc1sc2ccccc2[n+]1CC(=O)O)C=C1Sc2ccccc2N1CC(=O)O.
What is the InChIKey of 2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid?
The InChIKey is FTDGWZANXAZTAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N2O4S2/c1-2-15(11-20-24(13-22(26)27)16-7-3-5-9-18(16)30-20)12-21-25(14-23(28)29)17-8-4-6-10-19(17)31-21/h3-12H,2,13-14H2,1H3,(H-,26,27,28,29)/p+1.
What are the key properties of 2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid?
2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 453.57 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 101069653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).