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

C24H22IN3OS2 — CID 10886225

IUPAC(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide
SMILESCCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccc2ccccc2[n+]1C.[I-]
InChIInChI=1S/C24H22N3OS2.HI/c1-4-27-21(15-17-14-13-16-9-5-6-10-18(16)25(17)2)30-22(23(27)28)24-26(3)19-11-7-8-12-20(19)29-24;/h5-15H,4H2,1-3H3;1H/q+1;/p-1/b24-22+;
InChIKeyPPWZKEVKICGKGX-HDPAMLMOSA-M
MW559.50 g/mol
LogP0.05
Rot. Bonds2

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

(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide (PubChem CID 10886225) has the molecular formula C24H22IN3OS2 and a molecular weight of 559.50 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide.

Molecular Properties

Compound Name(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide
PubChem CID10886225
Molecular FormulaC24H22IN3OS2
Molecular Weight559.50 g/mol
Exact Mass559.02
IUPAC Name(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide
SMILESCCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccc2ccccc2[n+]1C.[I-]
InChIInChI=1S/C24H22N3OS2.HI/c1-4-27-21(15-17-14-13-16-9-5-6-10-18(16)25(17)2)30-22(23(27)28)24-26(3)19-11-7-8-12-20(19)29-24;/h5-15H,4H2,1-3H3;1H/q+1;/p-1/b24-22+;
InChIKeyPPWZKEVKICGKGX-HDPAMLMOSA-M
XLogP0.05
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.50
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide?
The IUPAC name of (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide (CID 10886225) is (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide.
What is the SMILES notation for (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide?
The canonical SMILES for (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide is CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccc2ccccc2[n+]1C.[I-].
What is the InChIKey of (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide?
The InChIKey is PPWZKEVKICGKGX-HDPAMLMOSA-M. The full InChI is InChI=1S/C24H22N3OS2.HI/c1-4-27-21(15-17-14-13-16-9-5-6-10-18(16)25(17)2)30-22(23(27)28)24-26(3)19-11-7-8-12-20(19)29-24;/h5-15H,4H2,1-3H3;1H/q+1;/p-1/b24-22+;.
What are the key properties of (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide?
(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide has a molecular weight of 559.50 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide is sourced from PubChem (CID 10886225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).