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

C27H29N2O6S2+ — CID 46499562

IUPAC3-[(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
SMILESCCC(/C=C1\Sc2ccc(OC)cc2N1CCC(=O)O)=C\c1sc2cc(OC)ccc2[n+]1CCC(=O)O
InChIInChI=1S/C27H28N2O6S2/c1-4-17(13-24-28(11-9-26(30)31)20-7-5-19(35-3)16-23(20)37-24)14-25-29(12-10-27(32)33)21-15-18(34-2)6-8-22(21)36-25/h5-8,13-16H,4,9-12H2,1-3H3,(H-,30,31,32,33)/p+1
InChIKeyGKCFNZDTLLCWBL-UHFFFAOYSA-O
MW541.67 g/mol
LogP5.40
Rot. Bonds11

About 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

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 (PubChem CID 46499562) has the molecular formula C27H29N2O6S2+ and a molecular weight of 541.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID46499562
Molecular FormulaC27H29N2O6S2+
Molecular Weight541.67 g/mol
Exact Mass541.15
IUPAC Name3-[(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
SMILESCCC(/C=C1\Sc2ccc(OC)cc2N1CCC(=O)O)=C\c1sc2cc(OC)ccc2[n+]1CCC(=O)O
InChIInChI=1S/C27H28N2O6S2/c1-4-17(13-24-28(11-9-26(30)31)20-7-5-19(35-3)16-23(20)37-24)14-25-29(12-10-27(32)33)21-15-18(34-2)6-8-22(21)36-25/h5-8,13-16H,4,9-12H2,1-3H3,(H-,30,31,32,33)/p+1
InChIKeyGKCFNZDTLLCWBL-UHFFFAOYSA-O
XLogP5.40
TPSA100.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 55.40
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(/C=C1\Sc2ccc(OC)cc2N1CCC(=O)O)=C\c1sc2cc(OC)ccc2[n+]1CCC(=O)O.
What is the InChIKey of 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?
The InChIKey is GKCFNZDTLLCWBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28N2O6S2/c1-4-17(13-24-28(11-9-26(30)31)20-7-5-19(35-3)16-23(20)37-24)14-25-29(12-10-27(32)33)21-15-18(34-2)6-8-22(21)36-25/h5-8,13-16H,4,9-12H2,1-3H3,(H-,30,31,32,33)/p+1.
What are the key properties of 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?
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 has a molecular weight of 541.67 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46499562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).