(2E,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride

C19H22ClN3OS3 — CID 10274960

About (2E,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride

(2E,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride (PubChem CID 10274960) has the molecular formula C19H22ClN3OS3 and a molecular weight of 440.06 g/mol. Its IUPAC name is (2E,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride.

Molecular Properties

• Compound Name: (2E,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride
• PubChem CID: 10274960
• Molecular Formula: C19H22ClN3OS3
• Molecular Weight: 440.06 g/mol
• Exact Mass: 439.06
• IUPAC Name: (2E,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride
• SMILES: CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C/C1=[N+](CC)CCS1.[Cl-]
• InChI: InChI=1S/C19H22N3OS3.ClH/c1-4-21-10-11-24-15(21)12-16-22(5-2)18(23)17(26-16)19-20(3)13-8-6-7-9-14(13)25-19;/h6-9,12H,4-5,10-11H2,1-3H3;1H/q+1;/p-1/b19-17-
• InChIKey: SKUSHHNIBJIBRD-HGMLFDQWSA-M
• XLogP: -0.80
• TPSA: 28.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.06
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride?

The IUPAC name of (2E,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride (CID 10274960) is (2E,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride.

What is the SMILES notation for (2E,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride?

The canonical SMILES for (2E,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride is CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C/C1=[N+](CC)CCS1.[Cl-].

What is the InChIKey of (2E,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride?

The InChIKey is SKUSHHNIBJIBRD-HGMLFDQWSA-M. The full InChI is InChI=1S/C19H22N3OS3.ClH/c1-4-21-10-11-24-15(21)12-16-22(5-2)18(23)17(26-16)19-20(3)13-8-6-7-9-14(13)25-19;/h6-9,12H,4-5,10-11H2,1-3H3;1H/q+1;/p-1/b19-17-;.

What are the key properties of (2E,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride?

(2E,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride has a molecular weight of 440.06 g/mol, XLogP of -0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 10274960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).