(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole

C36H35Cl2N2OS2+ — CID 44669666

IUPAC(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole
SMILESCCN1/C(=C/C=C2\CC(C)CC(/C=C/c3sc4cc(Cl)ccc4[n+]3CC)=C2c2ccc(OC)cc2)Sc2cc(Cl)ccc21
InChIInChI=1S/C36H35Cl2N2OS2/c1-5-39-30-15-11-27(37)21-32(30)42-34(39)17-9-25-19-23(3)20-26(36(25)24-7-13-29(41-4)14-8-24)10-18-35-40(6-2)31-16-12-28(38)22-33(31)43-35/h7-18,21-23H,5-6,19-20H2,1-4H3/q+1
InChIKeyCXBLHRLGKILNGH-UHFFFAOYSA-N
MW646.73 g/mol
LogP10.82
Rot. Bonds7

About (2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole

(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole (PubChem CID 44669666) has the molecular formula C36H35Cl2N2OS2+ and a molecular weight of 646.73 g/mol. Its IUPAC name is (2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole
PubChem CID44669666
Molecular FormulaC36H35Cl2N2OS2+
Molecular Weight646.73 g/mol
Exact Mass645.16
IUPAC Name(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole
SMILESCCN1/C(=C/C=C2\CC(C)CC(/C=C/c3sc4cc(Cl)ccc4[n+]3CC)=C2c2ccc(OC)cc2)Sc2cc(Cl)ccc21
InChIInChI=1S/C36H35Cl2N2OS2/c1-5-39-30-15-11-27(37)21-32(30)42-34(39)17-9-25-19-23(3)20-26(36(25)24-7-13-29(41-4)14-8-24)10-18-35-40(6-2)31-16-12-28(38)22-33(31)43-35/h7-18,21-23H,5-6,19-20H2,1-4H3/q+1
InChIKeyCXBLHRLGKILNGH-UHFFFAOYSA-N
XLogP10.82
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.73
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole?
The IUPAC name of (2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole (CID 44669666) is (2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole is CCN1/C(=C/C=C2\CC(C)CC(/C=C/c3sc4cc(Cl)ccc4[n+]3CC)=C2c2ccc(OC)cc2)Sc2cc(Cl)ccc21.
What is the InChIKey of (2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole?
The InChIKey is CXBLHRLGKILNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl2N2OS2/c1-5-39-30-15-11-27(37)21-32(30)42-34(39)17-9-25-19-23(3)20-26(36(25)24-7-13-29(41-4)14-8-24)10-18-35-40(6-2)31-16-12-28(38)22-33(31)43-35/h7-18,21-23H,5-6,19-20H2,1-4H3/q+1.
What are the key properties of (2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole?
(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole has a molecular weight of 646.73 g/mol, XLogP of 10.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole is sourced from PubChem (CID 44669666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).