2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene

C33H35N2S4+ — CID 22086105

IUPAC2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene
SMILESCCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc(SC)c6c5[n+]4CCC6)CCC3CC2)Sc2ccc(SC)cc21
InChIInChI=1S/C33H35N2S4/c1-4-34-27-20-25(36-2)11-12-29(27)38-31(34)18-21-7-9-23-10-8-22(17-24(23)16-21)19-32-35-15-5-6-26-28(37-3)13-14-30(39-32)33(26)35/h11-14,16-20,23H,4-10,15H2,1-3H3/q+1
InChIKeyPDKGOAVGGPCQHP-UHFFFAOYSA-N
MW587.93 g/mol
LogP9.49
Rot. Bonds5

About 2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene

2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene (PubChem CID 22086105) has the molecular formula C33H35N2S4+ and a molecular weight of 587.93 g/mol. Its IUPAC name is 2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene.

Molecular Properties

Compound Name2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene
PubChem CID22086105
Molecular FormulaC33H35N2S4+
Molecular Weight587.93 g/mol
Exact Mass587.17
IUPAC Name2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene
SMILESCCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc(SC)c6c5[n+]4CCC6)CCC3CC2)Sc2ccc(SC)cc21
InChIInChI=1S/C33H35N2S4/c1-4-34-27-20-25(36-2)11-12-29(27)38-31(34)18-21-7-9-23-10-8-22(17-24(23)16-21)19-32-35-15-5-6-26-28(37-3)13-14-30(39-32)33(26)35/h11-14,16-20,23H,4-10,15H2,1-3H3/q+1
InChIKeyPDKGOAVGGPCQHP-UHFFFAOYSA-N
XLogP9.49
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.93
LogP ≤ 59.49
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 2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
The IUPAC name of 2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene (CID 22086105) is 2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene.
What is the SMILES notation for 2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
The canonical SMILES for 2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene is CCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc(SC)c6c5[n+]4CCC6)CCC3CC2)Sc2ccc(SC)cc21.
What is the InChIKey of 2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
The InChIKey is PDKGOAVGGPCQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N2S4/c1-4-34-27-20-25(36-2)11-12-29(27)38-31(34)18-21-7-9-23-10-8-22(17-24(23)16-21)19-32-35-15-5-6-26-28(37-3)13-14-30(39-32)33(26)35/h11-14,16-20,23H,4-10,15H2,1-3H3/q+1.
What are the key properties of 2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene has a molecular weight of 587.93 g/mol, XLogP of 9.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-7-methylsulfanyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene is sourced from PubChem (CID 22086105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).