ethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate

C21H22FN3O3S — CID 123730727

IUPACethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C)sc2nc(CN(CC)c3ccc(F)cc3)cc(=O)n12
InChIInChI=1S/C21H22FN3O3S/c1-4-24(17-8-6-15(22)7-9-17)13-16-12-19(26)25-18(10-11-20(27)28-5-2)14(3)29-21(25)23-16/h6-12H,4-5,13H2,1-3H3
InChIKeyRKLNEZQSWAPOIQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.81
Rot. Bonds7

About ethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate

ethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate (PubChem CID 123730727) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate
PubChem CID123730727
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Nameethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C)sc2nc(CN(CC)c3ccc(F)cc3)cc(=O)n12
InChIInChI=1S/C21H22FN3O3S/c1-4-24(17-8-6-15(22)7-9-17)13-16-12-19(26)25-18(10-11-20(27)28-5-2)14(3)29-21(25)23-16/h6-12H,4-5,13H2,1-3H3
InChIKeyRKLNEZQSWAPOIQ-UHFFFAOYSA-N
XLogP3.81
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate (CID 123730727) is ethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate is CCOC(=O)C=Cc1c(C)sc2nc(CN(CC)c3ccc(F)cc3)cc(=O)n12.
What is the InChIKey of ethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate?
The InChIKey is RKLNEZQSWAPOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-4-24(17-8-6-15(22)7-9-17)13-16-12-19(26)25-18(10-11-20(27)28-5-2)14(3)29-21(25)23-16/h6-12H,4-5,13H2,1-3H3.
What are the key properties of ethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate?
ethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate has a molecular weight of 415.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate is sourced from PubChem (CID 123730727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).