ethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate

C17H21FN4O2S — CID 10338808

IUPACethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C)CC2)nsc1Nc1ccc(F)cc1
InChIInChI=1S/C17H21FN4O2S/c1-3-24-17(23)14-15(22-10-8-21(2)9-11-22)20-25-16(14)19-13-6-4-12(18)5-7-13/h4-7,19H,3,8-11H2,1-2H3
InChIKeyRBHOECJCCHUXHX-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.95
Rot. Bonds5

About ethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate

ethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate (PubChem CID 10338808) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate
PubChem CID10338808
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Nameethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C)CC2)nsc1Nc1ccc(F)cc1
InChIInChI=1S/C17H21FN4O2S/c1-3-24-17(23)14-15(22-10-8-21(2)9-11-22)20-25-16(14)19-13-6-4-12(18)5-7-13/h4-7,19H,3,8-11H2,1-2H3
InChIKeyRBHOECJCCHUXHX-UHFFFAOYSA-N
XLogP2.95
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate (CID 10338808) is ethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N2CCN(C)CC2)nsc1Nc1ccc(F)cc1.
What is the InChIKey of ethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate?
The InChIKey is RBHOECJCCHUXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-3-24-17(23)14-15(22-10-8-21(2)9-11-22)20-25-16(14)19-13-6-4-12(18)5-7-13/h4-7,19H,3,8-11H2,1-2H3.
What are the key properties of ethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate?
ethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluoroanilino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 10338808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).