(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate

C39H46N2O5S5 — CID 136568700

IUPAC(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate
SMILESCCN1/C(=C/C2=C(C)/C(=C/c3sc4cc(SC)c(OC)cc4[n+]3CC)CC(C)C2)Sc2cc(SC)c(OC)cc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H39N2O2S4.C7H8O3S/c1-9-33-23-15-25(35-5)29(37-7)17-27(23)39-31(33)13-21-11-19(3)12-22(20(21)4)14-32-34(10-2)24-16-26(36-6)30(38-8)18-28(24)40-32;1-6-2-4-7(5-3-6)11(8,9)10/h13-19H,9-12H2,1-8H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBJNFTCCFKITMIK-UHFFFAOYSA-M
MW783.14 g/mol
LogP10.17
Rot. Bonds9

About (2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate

(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate (PubChem CID 136568700) has the molecular formula C39H46N2O5S5 and a molecular weight of 783.14 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate
PubChem CID136568700
Molecular FormulaC39H46N2O5S5
Molecular Weight783.14 g/mol
Exact Mass782.20
IUPAC Name(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate
SMILESCCN1/C(=C/C2=C(C)/C(=C/c3sc4cc(SC)c(OC)cc4[n+]3CC)CC(C)C2)Sc2cc(SC)c(OC)cc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H39N2O2S4.C7H8O3S/c1-9-33-23-15-25(35-5)29(37-7)17-27(23)39-31(33)13-21-11-19(3)12-22(20(21)4)14-32-34(10-2)24-16-26(36-6)30(38-8)18-28(24)40-32;1-6-2-4-7(5-3-6)11(8,9)10/h13-19H,9-12H2,1-8H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBJNFTCCFKITMIK-UHFFFAOYSA-M
XLogP10.17
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.14
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate?
The IUPAC name of (2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate (CID 136568700) is (2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate.
What is the SMILES notation for (2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate?
The canonical SMILES for (2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate is CCN1/C(=C/C2=C(C)/C(=C/c3sc4cc(SC)c(OC)cc4[n+]3CC)CC(C)C2)Sc2cc(SC)c(OC)cc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate?
The InChIKey is BJNFTCCFKITMIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H39N2O2S4.C7H8O3S/c1-9-33-23-15-25(35-5)29(37-7)17-27(23)39-31(33)13-21-11-19(3)12-22(20(21)4)14-32-34(10-2)24-16-26(36-6)30(38-8)18-28(24)40-32;1-6-2-4-7(5-3-6)11(8,9)10/h13-19H,9-12H2,1-8H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate?
(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate has a molecular weight of 783.14 g/mol, XLogP of 10.17, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-6-methylsulfanyl-1,3-benzothiazole;4-methylbenzenesulfonate is sourced from PubChem (CID 136568700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).