(2Z)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-propyl-1,3-benzothiazole

C36H37N2O2S3+ — CID 58480921

About (2Z)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-propyl-1,3-benzothiazole

(2Z)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-propyl-1,3-benzothiazole (PubChem CID 58480921) has the molecular formula C36H37N2O2S3+ and a molecular weight of 625.91 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-propyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-propyl-1,3-benzothiazole
• PubChem CID: 58480921
• Molecular Formula: C36H37N2O2S3+
• Molecular Weight: 625.91 g/mol
• Exact Mass: 625.20
• IUPAC Name: (2Z)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-propyl-1,3-benzothiazole
• SMILES: CCCN1/C(=C/C=C2\CCCC(/C=C/c3sc4ccccc4[n+]3CCC)=C2S(=O)(=O)c2ccccc2)Sc2ccccc21
• InChI: InChI=1S/C36H37N2O2S3/c1-3-25-37-30-17-8-10-19-32(30)41-34(37)23-21-27-13-12-14-28(36(27)43(39,40)29-15-6-5-7-16-29)22-24-35-38(26-4-2)31-18-9-11-20-33(31)42-35/h5-11,15-24H,3-4,12-14,25-26H2,1-2H3/q+1
• InChIKey: SPKLNTSOEKUEPD-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 41.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.91
LogP ≤ 5	9.31
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)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-propyl-1,3-benzothiazole?

The IUPAC name of (2Z)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-propyl-1,3-benzothiazole (CID 58480921) is (2Z)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-propyl-1,3-benzothiazole.

What is the SMILES notation for (2Z)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-propyl-1,3-benzothiazole?

The canonical SMILES for (2Z)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-propyl-1,3-benzothiazole is CCCN1/C(=C/C=C2\CCCC(/C=C/c3sc4ccccc4[n+]3CCC)=C2S(=O)(=O)c2ccccc2)Sc2ccccc21.

What is the InChIKey of (2Z)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-propyl-1,3-benzothiazole?

The InChIKey is SPKLNTSOEKUEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N2O2S3/c1-3-25-37-30-17-8-10-19-32(30)41-34(37)23-21-27-13-12-14-28(36(27)43(39,40)29-15-6-5-7-16-29)22-24-35-38(26-4-2)31-18-9-11-20-33(31)42-35/h5-11,15-24H,3-4,12-14,25-26H2,1-2H3/q+1.

What are the key properties of (2Z)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-propyl-1,3-benzothiazole?

(2Z)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-propyl-1,3-benzothiazole has a molecular weight of 625.91 g/mol, XLogP of 9.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-propyl-1,3-benzothiazole is sourced from PubChem (CID 58480921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).