(2Z)-5,6-dimethyl-3-(2-methylsulfanylethyl)-2-[[(3E)-3-[(E)-3-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole

C32H37N2S4+ — CID 59958458

About (2Z)-5,6-dimethyl-3-(2-methylsulfanylethyl)-2-[[(3E)-3-[(E)-3-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole

(2Z)-5,6-dimethyl-3-(2-methylsulfanylethyl)-2-[[(3E)-3-[(E)-3-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole (PubChem CID 59958458) has the molecular formula C32H37N2S4+ and a molecular weight of 577.93 g/mol. Its IUPAC name is (2Z)-5,6-dimethyl-3-(2-methylsulfanylethyl)-2-[[(3E)-3-[(E)-3-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-5,6-dimethyl-3-(2-methylsulfanylethyl)-2-[[(3E)-3-[(E)-3-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole
• PubChem CID: 59958458
• Molecular Formula: C32H37N2S4+
• Molecular Weight: 577.93 g/mol
• Exact Mass: 577.18
• IUPAC Name: (2Z)-5,6-dimethyl-3-(2-methylsulfanylethyl)-2-[[(3E)-3-[(E)-3-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole
• SMILES: CSCCN1/C(=C/C2=C/C(=C/C=C/c3sc4ccccc4[n+]3CCSC)CCC2)Sc2cc(C)c(C)cc21
• InChI: InChI=1S/C32H37N2S4/c1-23-19-28-30(20-24(23)2)38-32(34(28)16-18-36-4)22-26-11-7-9-25(21-26)10-8-14-31-33(15-17-35-3)27-12-5-6-13-29(27)37-31/h5-6,8,10,12-14,19-22H,7,9,11,15-18H2,1-4H3/q+1
• InChIKey: OVZMOQIIHYESQE-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 7.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.93
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-5,6-dimethyl-3-(2-methylsulfanylethyl)-2-[[(3E)-3-[(E)-3-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole?

The IUPAC name of (2Z)-5,6-dimethyl-3-(2-methylsulfanylethyl)-2-[[(3E)-3-[(E)-3-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole (CID 59958458) is (2Z)-5,6-dimethyl-3-(2-methylsulfanylethyl)-2-[[(3E)-3-[(E)-3-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole.

What is the SMILES notation for (2Z)-5,6-dimethyl-3-(2-methylsulfanylethyl)-2-[[(3E)-3-[(E)-3-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole?

The canonical SMILES for (2Z)-5,6-dimethyl-3-(2-methylsulfanylethyl)-2-[[(3E)-3-[(E)-3-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole is CSCCN1/C(=C/C2=C/C(=C/C=C/c3sc4ccccc4[n+]3CCSC)CCC2)Sc2cc(C)c(C)cc21.

What is the InChIKey of (2Z)-5,6-dimethyl-3-(2-methylsulfanylethyl)-2-[[(3E)-3-[(E)-3-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole?

The InChIKey is OVZMOQIIHYESQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N2S4/c1-23-19-28-30(20-24(23)2)38-32(34(28)16-18-36-4)22-26-11-7-9-25(21-26)10-8-14-31-33(15-17-35-3)27-12-5-6-13-29(27)37-31/h5-6,8,10,12-14,19-22H,7,9,11,15-18H2,1-4H3/q+1.

What are the key properties of (2Z)-5,6-dimethyl-3-(2-methylsulfanylethyl)-2-[[(3E)-3-[(E)-3-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole?

(2Z)-5,6-dimethyl-3-(2-methylsulfanylethyl)-2-[[(3E)-3-[(E)-3-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole has a molecular weight of 577.93 g/mol, XLogP of 9.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5,6-dimethyl-3-(2-methylsulfanylethyl)-2-[[(3E)-3-[(E)-3-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole is sourced from PubChem (CID 59958458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).