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

C23H21N2O6S2+ — CID 102573652

IUPAC2-[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
SMILESCOc1ccc2c(c1)N(CC(=O)O)C(=CC=Cc1sc3ccc(OC)cc3[n+]1CC(=O)O)S2
InChIInChI=1S/C23H20N2O6S2/c1-30-14-6-8-18-16(10-14)24(12-22(26)27)20(32-18)4-3-5-21-25(13-23(28)29)17-11-15(31-2)7-9-19(17)33-21/h3-11H,12-13H2,1-2H3,(H-,26,27,28,29)/p+1
InChIKeySRAOJHXPFKILIN-UHFFFAOYSA-O
MW485.56 g/mol
LogP3.84
Rot. Bonds8

About 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

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 (PubChem CID 102573652) has the molecular formula C23H21N2O6S2+ and a molecular weight of 485.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID102573652
Molecular FormulaC23H21N2O6S2+
Molecular Weight485.56 g/mol
Exact Mass485.08
IUPAC Name2-[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
SMILESCOc1ccc2c(c1)N(CC(=O)O)C(=CC=Cc1sc3ccc(OC)cc3[n+]1CC(=O)O)S2
InChIInChI=1S/C23H20N2O6S2/c1-30-14-6-8-18-16(10-14)24(12-22(26)27)20(32-18)4-3-5-21-25(13-23(28)29)17-11-15(31-2)7-9-19(17)33-21/h3-11H,12-13H2,1-2H3,(H-,26,27,28,29)/p+1
InChIKeySRAOJHXPFKILIN-UHFFFAOYSA-O
XLogP3.84
TPSA100.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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-ethyl-2-[(E)-3-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-5-ol
CID 10930505
2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid
CID 173499379
(2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole
CID 134108767
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-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid
CID 18730335
N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 89391791
3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole
CID 123271219
3-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-1,3-benzothiazole iodide
CID 91870624
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
(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
2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid
CID 101069653

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)N(CC(=O)O)C(=CC=Cc1sc3ccc(OC)cc3[n+]1CC(=O)O)S2.
What is the InChIKey of 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?
The InChIKey is SRAOJHXPFKILIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N2O6S2/c1-30-14-6-8-18-16(10-14)24(12-22(26)27)20(32-18)4-3-5-21-25(13-23(28)29)17-11-15(31-2)7-9-19(17)33-21/h3-11H,12-13H2,1-2H3,(H-,26,27,28,29)/p+1.
What are the key properties of 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?
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 has a molecular weight of 485.56 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102573652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).