(2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole

C22H23FN3S2+ — CID 90385442

IUPAC(2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole
SMILESC=C1/C(=C2\Sc3cc(F)ccc3N2C)S/C(=C\c2cccc[n+]2CC)N1CC
InChIInChI=1S/C22H23FN3S2/c1-5-25-12-8-7-9-17(25)14-20-26(6-2)15(3)21(28-20)22-24(4)18-11-10-16(23)13-19(18)27-22/h7-14H,3,5-6H2,1-2,4H3/q+1/b22-21+
InChIKeyXBLHKYJFTQKEHA-QURGRASLSA-N
MW412.58 g/mol
LogP5.43
Rot. Bonds3

About (2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole

(2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole (PubChem CID 90385442) has the molecular formula C22H23FN3S2+ and a molecular weight of 412.58 g/mol. Its IUPAC name is (2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole
PubChem CID90385442
Molecular FormulaC22H23FN3S2+
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC Name(2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole
SMILESC=C1/C(=C2\Sc3cc(F)ccc3N2C)S/C(=C\c2cccc[n+]2CC)N1CC
InChIInChI=1S/C22H23FN3S2/c1-5-25-12-8-7-9-17(25)14-20-26(6-2)15(3)21(28-20)22-24(4)18-11-10-16(23)13-19(18)27-22/h7-14H,3,5-6H2,1-2,4H3/q+1/b22-21+
InChIKeyXBLHKYJFTQKEHA-QURGRASLSA-N
XLogP5.43
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole?
The IUPAC name of (2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole (CID 90385442) is (2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole.
What is the SMILES notation for (2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole?
The canonical SMILES for (2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole is C=C1/C(=C2\Sc3cc(F)ccc3N2C)S/C(=C\c2cccc[n+]2CC)N1CC.
What is the InChIKey of (2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole?
The InChIKey is XBLHKYJFTQKEHA-QURGRASLSA-N. The full InChI is InChI=1S/C22H23FN3S2/c1-5-25-12-8-7-9-17(25)14-20-26(6-2)15(3)21(28-20)22-24(4)18-11-10-16(23)13-19(18)27-22/h7-14H,3,5-6H2,1-2,4H3/q+1/b22-21+.
What are the key properties of (2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole?
(2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole has a molecular weight of 412.58 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2Z)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 90385442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).