2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium

C35H33N2OS2+ — CID 59111100

IUPAC2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium
SMILESCCN1/C(=C/C2=C/C(=C/c3sc4ccc5occc5c4[n+]3C)CC(c3cccc(C)c3)C2)Sc2cc(C)ccc21
InChIInChI=1S/C35H33N2OS2/c1-5-37-29-10-9-23(3)16-32(29)40-34(37)21-25-17-24(18-27(19-25)26-8-6-7-22(2)15-26)20-33-36(4)35-28-13-14-38-30(28)11-12-31(35)39-33/h6-17,20-21,27H,5,18-19H2,1-4H3/q+1
InChIKeyHVJCVOVNRCHAMV-UHFFFAOYSA-N
MW561.80 g/mol
LogP9.45
Rot. Bonds4

About 2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium

2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium (PubChem CID 59111100) has the molecular formula C35H33N2OS2+ and a molecular weight of 561.80 g/mol. Its IUPAC name is 2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium.

Molecular Properties

Compound Name2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium
PubChem CID59111100
Molecular FormulaC35H33N2OS2+
Molecular Weight561.80 g/mol
Exact Mass561.20
IUPAC Name2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium
SMILESCCN1/C(=C/C2=C/C(=C/c3sc4ccc5occc5c4[n+]3C)CC(c3cccc(C)c3)C2)Sc2cc(C)ccc21
InChIInChI=1S/C35H33N2OS2/c1-5-37-29-10-9-23(3)16-32(29)40-34(37)21-25-17-24(18-27(19-25)26-8-6-7-22(2)15-26)20-33-36(4)35-28-13-14-38-30(28)11-12-31(35)39-33/h6-17,20-21,27H,5,18-19H2,1-4H3/q+1
InChIKeyHVJCVOVNRCHAMV-UHFFFAOYSA-N
XLogP9.45
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.80
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium?
The IUPAC name of 2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium (CID 59111100) is 2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium.
What is the SMILES notation for 2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium?
The canonical SMILES for 2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium is CCN1/C(=C/C2=C/C(=C/c3sc4ccc5occc5c4[n+]3C)CC(c3cccc(C)c3)C2)Sc2cc(C)ccc21.
What is the InChIKey of 2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium?
The InChIKey is HVJCVOVNRCHAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N2OS2/c1-5-37-29-10-9-23(3)16-32(29)40-34(37)21-25-17-24(18-27(19-25)26-8-6-7-22(2)15-26)20-33-36(4)35-28-13-14-38-30(28)11-12-31(35)39-33/h6-17,20-21,27H,5,18-19H2,1-4H3/q+1.
What are the key properties of 2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium?
2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium has a molecular weight of 561.80 g/mol, XLogP of 9.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-[(Z)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)methyl]-5-(3-methylphenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[3,2-e][1,3]benzothiazol-1-ium is sourced from PubChem (CID 59111100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).