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

C21H21ClFN3OS2 — CID 72547045

IUPAC(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-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\c1cccc[n+]1CC.[Cl-]
InChIInChI=1S/C21H21FN3OS2.ClH/c1-4-24-12-7-6-9-14(24)13-17-25(5-2)20(26)19(28-17)21-23(3)18-15(22)10-8-11-16(18)27-21;/h6-13H,4-5H2,1-3H3;1H/q+1;/p-1/b21-19+;
InChIKeyVPTCTJJMIALXNC-UXJRWBAGSA-M
MW450.00 g/mol
LogP-0.48
Rot. Bonds3

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

(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride (PubChem CID 72547045) has the molecular formula C21H21ClFN3OS2 and a molecular weight of 450.00 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride.

Molecular Properties

Compound Name(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride
PubChem CID72547045
Molecular FormulaC21H21ClFN3OS2
Molecular Weight450.00 g/mol
Exact Mass449.08
IUPAC Name(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-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\c1cccc[n+]1CC.[Cl-]
InChIInChI=1S/C21H21FN3OS2.ClH/c1-4-24-12-7-6-9-14(24)13-17-25(5-2)20(26)19(28-17)21-23(3)18-15(22)10-8-11-16(18)27-21;/h6-13H,4-5H2,1-3H3;1H/q+1;/p-1/b21-19+;
InChIKeyVPTCTJJMIALXNC-UXJRWBAGSA-M
XLogP-0.48
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride?
The IUPAC name of (2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride (CID 72547045) is (2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride.
What is the SMILES notation for (2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride?
The canonical SMILES for (2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-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\c1cccc[n+]1CC.[Cl-].
What is the InChIKey of (2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride?
The InChIKey is VPTCTJJMIALXNC-UXJRWBAGSA-M. The full InChI is InChI=1S/C21H21FN3OS2.ClH/c1-4-24-12-7-6-9-14(24)13-17-25(5-2)20(26)19(28-17)21-23(3)18-15(22)10-8-11-16(18)27-21;/h6-13H,4-5H2,1-3H3;1H/q+1;/p-1/b21-19+;.
What are the key properties of (2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride?
(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride has a molecular weight of 450.00 g/mol, XLogP of -0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 72547045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).