(2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole

C28H27Cl2N2S2+ — CID 59952347

About (2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole

(2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole (PubChem CID 59952347) has the molecular formula C28H27Cl2N2S2+ and a molecular weight of 526.58 g/mol. Its IUPAC name is (2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole
• PubChem CID: 59952347
• Molecular Formula: C28H27Cl2N2S2+
• Molecular Weight: 526.58 g/mol
• Exact Mass: 525.10
• IUPAC Name: (2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole
• SMILES: CCC1CC(/C=C2\Sc3ccc(Cl)cc3N2C)=C/C(=C/C=C/c2sc3ccc(Cl)cc3[n+]2C)C1
• InChI: InChI=1S/C28H27Cl2N2S2/c1-4-18-12-19(6-5-7-27-31(2)23-16-21(29)8-10-25(23)33-27)14-20(13-18)15-28-32(3)24-17-22(30)9-11-26(24)34-28/h5-11,14-18H,4,12-13H2,1-3H3/q+1
• InChIKey: DBOFGYQBCNVZFO-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole?

The IUPAC name of (2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole (CID 59952347) is (2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole.

What is the SMILES notation for (2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole?

The canonical SMILES for (2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole is CCC1CC(/C=C2\Sc3ccc(Cl)cc3N2C)=C/C(=C/C=C/c2sc3ccc(Cl)cc3[n+]2C)C1.

What is the InChIKey of (2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole?

The InChIKey is DBOFGYQBCNVZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N2S2/c1-4-18-12-19(6-5-7-27-31(2)23-16-21(29)8-10-25(23)33-27)14-20(13-18)15-28-32(3)24-17-22(30)9-11-26(24)34-28/h5-11,14-18H,4,12-13H2,1-3H3/q+1.

What are the key properties of (2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole?

(2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 526.58 g/mol, XLogP of 8.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 59952347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).