2-[(E,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

C34H36ClN2OS2+ — CID 23387212

IUPAC2-[(E,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCCN1/C(=C/C=C/C2=C(C)/C(=C/C=C/c3sc4cc(C)cc5c4[n+]3CCC5)CCC2)Sc2cc(OC)c(Cl)cc21
InChIInChI=1S/C34H36ClN2OS2/c1-5-36-28-20-27(35)29(38-4)21-30(28)39-32(36)15-7-12-24-10-6-11-25(23(24)3)13-8-16-33-37-17-9-14-26-18-22(2)19-31(40-33)34(26)37/h7-8,12-13,15-16,18-21H,5-6,9-11,14,17H2,1-4H3/q+1
InChIKeyJVEOOLLBCPRQCY-UHFFFAOYSA-N
MW588.26 g/mol
LogP9.58
Rot. Bonds6

About 2-[(E,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

2-[(E,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (PubChem CID 23387212) has the molecular formula C34H36ClN2OS2+ and a molecular weight of 588.26 g/mol. Its IUPAC name is 2-[(E,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-[(E,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
PubChem CID23387212
Molecular FormulaC34H36ClN2OS2+
Molecular Weight588.26 g/mol
Exact Mass587.20
IUPAC Name2-[(E,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCCN1/C(=C/C=C/C2=C(C)/C(=C/C=C/c3sc4cc(C)cc5c4[n+]3CCC5)CCC2)Sc2cc(OC)c(Cl)cc21
InChIInChI=1S/C34H36ClN2OS2/c1-5-36-28-20-27(35)29(38-4)21-30(28)39-32(36)15-7-12-24-10-6-11-25(23(24)3)13-8-16-33-37-17-9-14-26-18-22(2)19-31(40-33)34(26)37/h7-8,12-13,15-16,18-21H,5-6,9-11,14,17H2,1-4H3/q+1
InChIKeyJVEOOLLBCPRQCY-UHFFFAOYSA-N
XLogP9.58
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.26
LogP ≤ 59.58
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,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The IUPAC name of 2-[(E,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (CID 23387212) is 2-[(E,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.
What is the SMILES notation for 2-[(E,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The canonical SMILES for 2-[(E,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is CCN1/C(=C/C=C/C2=C(C)/C(=C/C=C/c3sc4cc(C)cc5c4[n+]3CCC5)CCC2)Sc2cc(OC)c(Cl)cc21.
What is the InChIKey of 2-[(E,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The InChIKey is JVEOOLLBCPRQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN2OS2/c1-5-36-28-20-27(35)29(38-4)21-30(28)39-32(36)15-7-12-24-10-6-11-25(23(24)3)13-8-16-33-37-17-9-14-26-18-22(2)19-31(40-33)34(26)37/h7-8,12-13,15-16,18-21H,5-6,9-11,14,17H2,1-4H3/q+1.
What are the key properties of 2-[(E,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
2-[(E,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene has a molecular weight of 588.26 g/mol, XLogP of 9.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3E)-3-[3-[(E,3Z)-3-(5-chloro-3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)prop-1-enyl]-2-methylcyclohex-2-en-1-ylidene]prop-1-enyl]-6-methyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is sourced from PubChem (CID 23387212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).