(2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole

C42H39N2O2S4+ — CID 23636741

IUPAC(2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole
SMILESCCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc(S(=O)c6ccccc6)cc5[n+]4CC)CCC3CC2)Sc2ccc(S(=O)c3ccccc3)cc21
InChIInChI=1S/C42H39N2O2S4/c1-3-43-37-27-35(49(45)33-11-7-5-8-12-33)19-21-39(37)47-41(43)25-29-15-17-31-18-16-30(24-32(31)23-29)26-42-44(4-2)38-28-36(20-22-40(38)48-42)50(46)34-13-9-6-10-14-34/h5-14,19-28,31H,3-4,15-18H2,1-2H3/q+1
InChIKeyMMAMNJXDGHZTIS-UHFFFAOYSA-N
MW732.05 g/mol
LogP10.46
Rot. Bonds8

About (2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole

(2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole (PubChem CID 23636741) has the molecular formula C42H39N2O2S4+ and a molecular weight of 732.05 g/mol. Its IUPAC name is (2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole
PubChem CID23636741
Molecular FormulaC42H39N2O2S4+
Molecular Weight732.05 g/mol
Exact Mass731.19
IUPAC Name(2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole
SMILESCCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc(S(=O)c6ccccc6)cc5[n+]4CC)CCC3CC2)Sc2ccc(S(=O)c3ccccc3)cc21
InChIInChI=1S/C42H39N2O2S4/c1-3-43-37-27-35(49(45)33-11-7-5-8-12-33)19-21-39(37)47-41(43)25-29-15-17-31-18-16-30(24-32(31)23-29)26-42-44(4-2)38-28-36(20-22-40(38)48-42)50(46)34-13-9-6-10-14-34/h5-14,19-28,31H,3-4,15-18H2,1-2H3/q+1
InChIKeyMMAMNJXDGHZTIS-UHFFFAOYSA-N
XLogP10.46
TPSA41.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.05
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole?
The IUPAC name of (2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole (CID 23636741) is (2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole is CCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc(S(=O)c6ccccc6)cc5[n+]4CC)CCC3CC2)Sc2ccc(S(=O)c3ccccc3)cc21.
What is the InChIKey of (2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole?
The InChIKey is MMAMNJXDGHZTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N2O2S4/c1-3-43-37-27-35(49(45)33-11-7-5-8-12-33)19-21-39(37)47-41(43)25-29-15-17-31-18-16-30(24-32(31)23-29)26-42-44(4-2)38-28-36(20-22-40(38)48-42)50(46)34-13-9-6-10-14-34/h5-14,19-28,31H,3-4,15-18H2,1-2H3/q+1.
What are the key properties of (2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole?
(2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole has a molecular weight of 732.05 g/mol, XLogP of 10.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole is sourced from PubChem (CID 23636741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).