ethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate

C20H19F2NO2S — CID 123974507

IUPACethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate
SMILESC=CC=CC(=CC)Cc1sc(-c2cc(F)ccc2F)nc1C(=O)OCC
InChIInChI=1S/C20H19F2NO2S/c1-4-7-8-13(5-2)11-17-18(20(24)25-6-3)23-19(26-17)15-12-14(21)9-10-16(15)22/h4-5,7-10,12H,1,6,11H2,2-3H3
InChIKeyAPZMHVMMERTQLL-UHFFFAOYSA-N
MW375.44 g/mol
LogP5.50
Rot. Bonds7

About ethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate

ethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate (PubChem CID 123974507) has the molecular formula C20H19F2NO2S and a molecular weight of 375.44 g/mol. Its IUPAC name is ethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate
PubChem CID123974507
Molecular FormulaC20H19F2NO2S
Molecular Weight375.44 g/mol
Exact Mass375.11
IUPAC Nameethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate
SMILESC=CC=CC(=CC)Cc1sc(-c2cc(F)ccc2F)nc1C(=O)OCC
InChIInChI=1S/C20H19F2NO2S/c1-4-7-8-13(5-2)11-17-18(20(24)25-6-3)23-19(26-17)15-12-14(21)9-10-16(15)22/h4-5,7-10,12H,1,6,11H2,2-3H3
InChIKeyAPZMHVMMERTQLL-UHFFFAOYSA-N
XLogP5.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate (CID 123974507) is ethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate is C=CC=CC(=CC)Cc1sc(-c2cc(F)ccc2F)nc1C(=O)OCC.
What is the InChIKey of ethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate?
The InChIKey is APZMHVMMERTQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO2S/c1-4-7-8-13(5-2)11-17-18(20(24)25-6-3)23-19(26-17)15-12-14(21)9-10-16(15)22/h4-5,7-10,12H,1,6,11H2,2-3H3.
What are the key properties of ethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-difluorophenyl)-5-(2-ethylidenehexa-3,5-dienyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 123974507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).