(2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone

C21H18FN3O2S2 — CID 100576706

IUPAC(2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone
SMILESCOc1ccc(Nc2nc(/C=C3/SCCN3C(=O)c3ccccc3F)cs2)cc1
InChIInChI=1S/C21H18FN3O2S2/c1-27-16-8-6-14(7-9-16)23-21-24-15(13-29-21)12-19-25(10-11-28-19)20(26)17-4-2-3-5-18(17)22/h2-9,12-13H,10-11H2,1H3,(H,23,24)/b19-12+
InChIKeyHHPYZYZKKIWAJW-XDHOZWIPSA-N
MW427.53 g/mol
LogP5.22
Rot. Bonds5

About (2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone

(2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone (PubChem CID 100576706) has the molecular formula C21H18FN3O2S2 and a molecular weight of 427.53 g/mol. Its IUPAC name is (2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone
PubChem CID100576706
Molecular FormulaC21H18FN3O2S2
Molecular Weight427.53 g/mol
Exact Mass427.08
IUPAC Name(2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone
SMILESCOc1ccc(Nc2nc(/C=C3/SCCN3C(=O)c3ccccc3F)cs2)cc1
InChIInChI=1S/C21H18FN3O2S2/c1-27-16-8-6-14(7-9-16)23-21-24-15(13-29-21)12-19-25(10-11-28-19)20(26)17-4-2-3-5-18(17)22/h2-9,12-13H,10-11H2,1H3,(H,23,24)/b19-12+
InChIKeyHHPYZYZKKIWAJW-XDHOZWIPSA-N
XLogP5.22
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone (CID 100576706) is (2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone is COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)c3ccccc3F)cs2)cc1.
What is the InChIKey of (2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone?
The InChIKey is HHPYZYZKKIWAJW-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H18FN3O2S2/c1-27-16-8-6-14(7-9-16)23-21-24-15(13-29-21)12-19-25(10-11-28-19)20(26)17-4-2-3-5-18(17)22/h2-9,12-13H,10-11H2,1H3,(H,23,24)/b19-12+.
What are the key properties of (2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone?
(2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone has a molecular weight of 427.53 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone is sourced from PubChem (CID 100576706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).