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

C24H21ClFN3OS3 — CID 72547051

IUPAC(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride
SMILESCCn1c(=O)/c(=C2\Sc3cccc(F)c3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C24H21FN3OS3.ClH/c1-3-28-20(14-19-27(12-13-30-19)15-16-8-5-4-6-9-16)32-22(23(28)29)24-26(2)21-17(25)10-7-11-18(21)31-24;/h4-14H,3,15H2,1-2H3;1H/q+1;/p-1/b24-22+;
InChIKeyHHEJRLGURQRUAT-HDPAMLMOSA-M
MW518.10 g/mol
LogP0.61
Rot. Bonds4

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

(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride (PubChem CID 72547051) has the molecular formula C24H21ClFN3OS3 and a molecular weight of 518.10 g/mol. Its IUPAC name is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride.

Molecular Properties

Compound Name(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride
PubChem CID72547051
Molecular FormulaC24H21ClFN3OS3
Molecular Weight518.10 g/mol
Exact Mass517.05
IUPAC Name(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride
SMILESCCn1c(=O)/c(=C2\Sc3cccc(F)c3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C24H21FN3OS3.ClH/c1-3-28-20(14-19-27(12-13-30-19)15-16-8-5-4-6-9-16)32-22(23(28)29)24-26(2)21-17(25)10-7-11-18(21)31-24;/h4-14H,3,15H2,1-2H3;1H/q+1;/p-1/b24-22+;
InChIKeyHHEJRLGURQRUAT-HDPAMLMOSA-M
XLogP0.61
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.10
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride?
The IUPAC name of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride (CID 72547051) is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride.
What is the SMILES notation for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride?
The canonical SMILES for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride is CCn1c(=O)/c(=C2\Sc3cccc(F)c3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.[Cl-].
What is the InChIKey of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride?
The InChIKey is HHEJRLGURQRUAT-HDPAMLMOSA-M. The full InChI is InChI=1S/C24H21FN3OS3.ClH/c1-3-28-20(14-19-27(12-13-30-19)15-16-8-5-4-6-9-16)32-22(23(28)29)24-26(2)21-17(25)10-7-11-18(21)31-24;/h4-14H,3,15H2,1-2H3;1H/q+1;/p-1/b24-22+;.
What are the key properties of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride?
(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride has a molecular weight of 518.10 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 72547051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).