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

C25H24IN3O2S2 — CID 135415262

IUPAC(2Z,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-1,3-thiazolidin-4-one iodide
SMILESCCN1/C(=C/C=c2\s/c(=C\c3sc4ccccc4[n+]3CC)n(C)c2=O)Oc2ccccc21.[I-]
InChIInChI=1S/C25H24N3O2S2.HI/c1-4-27-17-10-6-8-12-19(17)30-22(27)15-14-21-25(29)26(3)23(32-21)16-24-28(5-2)18-11-7-9-13-20(18)31-24;/h6-16H,4-5H2,1-3H3;1H/q+1;/p-1/b21-14-,22-15-;
InChIKeyFEGFNBCJTNOVPZ-ORXUPHSHSA-M
MW589.52 g/mol
LogP0.34
Rot. Bonds4

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

(2Z,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-1,3-thiazolidin-4-one iodide (PubChem CID 135415262) has the molecular formula C25H24IN3O2S2 and a molecular weight of 589.52 g/mol. Its IUPAC name is (2Z,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-1,3-thiazolidin-4-one iodide.

Molecular Properties

Compound Name(2Z,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-1,3-thiazolidin-4-one iodide
PubChem CID135415262
Molecular FormulaC25H24IN3O2S2
Molecular Weight589.52 g/mol
Exact Mass589.04
IUPAC Name(2Z,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-1,3-thiazolidin-4-one iodide
SMILESCCN1/C(=C/C=c2\s/c(=C\c3sc4ccccc4[n+]3CC)n(C)c2=O)Oc2ccccc21.[I-]
InChIInChI=1S/C25H24N3O2S2.HI/c1-4-27-17-10-6-8-12-19(17)30-22(27)15-14-21-25(29)26(3)23(32-21)16-24-28(5-2)18-11-7-9-13-20(18)31-24;/h6-16H,4-5H2,1-3H3;1H/q+1;/p-1/b21-14-,22-15-;
InChIKeyFEGFNBCJTNOVPZ-ORXUPHSHSA-M
XLogP0.34
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.52
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-1,3-thiazolidin-4-one iodide?
The IUPAC name of (2Z,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-1,3-thiazolidin-4-one iodide (CID 135415262) is (2Z,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-1,3-thiazolidin-4-one iodide.
What is the SMILES notation for (2Z,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-1,3-thiazolidin-4-one iodide?
The canonical SMILES for (2Z,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-1,3-thiazolidin-4-one iodide is CCN1/C(=C/C=c2\s/c(=C\c3sc4ccccc4[n+]3CC)n(C)c2=O)Oc2ccccc21.[I-].
What is the InChIKey of (2Z,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-1,3-thiazolidin-4-one iodide?
The InChIKey is FEGFNBCJTNOVPZ-ORXUPHSHSA-M. The full InChI is InChI=1S/C25H24N3O2S2.HI/c1-4-27-17-10-6-8-12-19(17)30-22(27)15-14-21-25(29)26(3)23(32-21)16-24-28(5-2)18-11-7-9-13-20(18)31-24;/h6-16H,4-5H2,1-3H3;1H/q+1;/p-1/b21-14-,22-15-;.
What are the key properties of (2Z,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-1,3-thiazolidin-4-one iodide?
(2Z,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-1,3-thiazolidin-4-one iodide has a molecular weight of 589.52 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-1,3-thiazolidin-4-one iodide is sourced from PubChem (CID 135415262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).