(2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide

C24H21IN2O2S3 — CID 10555420

About (2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide

(2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide (PubChem CID 10555420) has the molecular formula C24H21IN2O2S3 and a molecular weight of 592.55 g/mol. Its IUPAC name is (2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide.

Molecular Properties

• Compound Name: (2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide
• PubChem CID: 10555420
• Molecular Formula: C24H21IN2O2S3
• Molecular Weight: 592.55 g/mol
• Exact Mass: 591.98
• IUPAC Name: (2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide
• SMILES: CCN1/C(=C/C=c2\s/c(=C\c3sc4ccccc4[n+]3CC)sc2=O)Oc2ccccc21.[I-]
• InChI: InChI=1S/C24H21N2O2S3.HI/c1-3-25-16-9-5-7-11-18(16)28-21(25)14-13-20-24(27)31-23(30-20)15-22-26(4-2)17-10-6-8-12-19(17)29-22;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1/b20-13-,21-14-,23-15+
• InChIKey: IYUZQOUCPNNWCV-MMYGRCCWSA-M
• XLogP: 1.07
• TPSA: 33.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide?

The IUPAC name of (2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide (CID 10555420) is (2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide.

What is the SMILES notation for (2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide?

The canonical SMILES for (2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide is CCN1/C(=C/C=c2\s/c(=C\c3sc4ccccc4[n+]3CC)sc2=O)Oc2ccccc21.[I-].

What is the InChIKey of (2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide?

The InChIKey is IYUZQOUCPNNWCV-MMYGRCCWSA-M. The full InChI is InChI=1S/C24H21N2O2S3.HI/c1-3-25-16-9-5-7-11-18(16)28-21(25)14-13-20-24(27)31-23(30-20)15-22-26(4-2)17-10-6-8-12-19(17)29-22;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1/b20-13-,21-14-,23-15+;.

What are the key properties of (2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide?

(2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide has a molecular weight of 592.55 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide is sourced from PubChem (CID 10555420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).