3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid

C36H33N2O5S+ — CID 76566048

IUPAC3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid
SMILESCC[n+]1c(C=C2C=C3C=C(C=C4Sc5cc6c(cc5N4CCC(=O)O)OCO6)CCC3CC2)oc2ccc3ccccc3c21
InChIInChI=1S/C36H32N2O5S/c1-2-37-33(43-29-12-11-25-5-3-4-6-27(25)36(29)37)17-22-7-9-24-10-8-23(16-26(24)15-22)18-34-38(14-13-35(39)40)28-19-30-31(42-21-41-30)20-32(28)44-34/h3-6,11-12,15-20,24H,2,7-10,13-14,21H2,1H3/p+1
InChIKeyJPDXRGCZSRUEFJ-UHFFFAOYSA-O
MW605.74 g/mol
LogP7.99
Rot. Bonds6

About 3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid

3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid (PubChem CID 76566048) has the molecular formula C36H33N2O5S+ and a molecular weight of 605.74 g/mol. Its IUPAC name is 3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid
PubChem CID76566048
Molecular FormulaC36H33N2O5S+
Molecular Weight605.74 g/mol
Exact Mass605.21
IUPAC Name3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid
SMILESCC[n+]1c(C=C2C=C3C=C(C=C4Sc5cc6c(cc5N4CCC(=O)O)OCO6)CCC3CC2)oc2ccc3ccccc3c21
InChIInChI=1S/C36H32N2O5S/c1-2-37-33(43-29-12-11-25-5-3-4-6-27(25)36(29)37)17-22-7-9-24-10-8-23(16-26(24)15-22)18-34-38(14-13-35(39)40)28-19-30-31(42-21-41-30)20-32(28)44-34/h3-6,11-12,15-20,24H,2,7-10,13-14,21H2,1H3/p+1
InChIKeyJPDXRGCZSRUEFJ-UHFFFAOYSA-O
XLogP7.99
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid?
The IUPAC name of 3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid (CID 76566048) is 3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid.
What is the SMILES notation for 3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid?
The canonical SMILES for 3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid is CC[n+]1c(C=C2C=C3C=C(C=C4Sc5cc6c(cc5N4CCC(=O)O)OCO6)CCC3CC2)oc2ccc3ccccc3c21.
What is the InChIKey of 3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid?
The InChIKey is JPDXRGCZSRUEFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H32N2O5S/c1-2-37-33(43-29-12-11-25-5-3-4-6-27(25)36(29)37)17-22-7-9-24-10-8-23(16-26(24)15-22)18-34-38(14-13-35(39)40)28-19-30-31(42-21-41-30)20-32(28)44-34/h3-6,11-12,15-20,24H,2,7-10,13-14,21H2,1H3/p+1.
What are the key properties of 3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid?
3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid has a molecular weight of 605.74 g/mol, XLogP of 7.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[7-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoic acid is sourced from PubChem (CID 76566048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).