methyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate

C16H20FN3O2S — CID 70275598

IUPACmethyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2N=C(N3CCN(C)CC3)SC2F)cc1
InChIInChI=1S/C16H20FN3O2S/c1-19-7-9-20(10-8-19)16-18-13(14(17)23-16)11-3-5-12(6-4-11)15(21)22-2/h3-6,13-14H,7-10H2,1-2H3
InChIKeyYBAVNMCTNDFJTI-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.16
Rot. Bonds2

About methyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate

methyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate (PubChem CID 70275598) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate
PubChem CID70275598
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC Namemethyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2N=C(N3CCN(C)CC3)SC2F)cc1
InChIInChI=1S/C16H20FN3O2S/c1-19-7-9-20(10-8-19)16-18-13(14(17)23-16)11-3-5-12(6-4-11)15(21)22-2/h3-6,13-14H,7-10H2,1-2H3
InChIKeyYBAVNMCTNDFJTI-UHFFFAOYSA-N
XLogP2.16
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate (CID 70275598) is methyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate is COC(=O)c1ccc(C2N=C(N3CCN(C)CC3)SC2F)cc1.
What is the InChIKey of methyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate?
The InChIKey is YBAVNMCTNDFJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c1-19-7-9-20(10-8-19)16-18-13(14(17)23-16)11-3-5-12(6-4-11)15(21)22-2/h3-6,13-14H,7-10H2,1-2H3.
What are the key properties of methyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate?
methyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate has a molecular weight of 337.42 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 70275598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).