ethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate

C13H13F2NO2S — CID 22592438

IUPACethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1CN=C(Cc2cc(F)cc(F)c2)S1
InChIInChI=1S/C13H13F2NO2S/c1-2-18-13(17)11-7-16-12(19-11)5-8-3-9(14)6-10(15)4-8/h3-4,6,11H,2,5,7H2,1H3
InChIKeyULGVYRMQQVDIQD-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.58
Rot. Bonds4

About ethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate

ethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate (PubChem CID 22592438) has the molecular formula C13H13F2NO2S and a molecular weight of 285.31 g/mol. Its IUPAC name is ethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate
PubChem CID22592438
Molecular FormulaC13H13F2NO2S
Molecular Weight285.31 g/mol
Exact Mass285.06
IUPAC Nameethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1CN=C(Cc2cc(F)cc(F)c2)S1
InChIInChI=1S/C13H13F2NO2S/c1-2-18-13(17)11-7-16-12(19-11)5-8-3-9(14)6-10(15)4-8/h3-4,6,11H,2,5,7H2,1H3
InChIKeyULGVYRMQQVDIQD-UHFFFAOYSA-N
XLogP2.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate (CID 22592438) is ethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate is CCOC(=O)C1CN=C(Cc2cc(F)cc(F)c2)S1.
What is the InChIKey of ethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate?
The InChIKey is ULGVYRMQQVDIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2S/c1-2-18-13(17)11-7-16-12(19-11)5-8-3-9(14)6-10(15)4-8/h3-4,6,11H,2,5,7H2,1H3.
What are the key properties of ethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate?
ethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate has a molecular weight of 285.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 22592438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).