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

C19H23FN4O4S — CID 10387512

IUPACethyl 3-(4-ethoxycarbonylpiperazin-1-yl)-5-(4-fluoroanilino)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)OCC)CC2)nsc1Nc1ccc(F)cc1
InChIInChI=1S/C19H23FN4O4S/c1-3-27-18(25)15-16(23-9-11-24(12-10-23)19(26)28-4-2)22-29-17(15)21-14-7-5-13(20)6-8-14/h5-8,21H,3-4,9-12H2,1-2H3
InChIKeyIJZBTFPRBHMJCW-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.48
Rot. Bonds6

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

ethyl 3-(4-ethoxycarbonylpiperazin-1-yl)-5-(4-fluoroanilino)-1,2-thiazole-4-carboxylate (PubChem CID 10387512) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl 3-(4-ethoxycarbonylpiperazin-1-yl)-5-(4-fluoroanilino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-ethoxycarbonylpiperazin-1-yl)-5-(4-fluoroanilino)-1,2-thiazole-4-carboxylate
PubChem CID10387512
Molecular FormulaC19H23FN4O4S
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Nameethyl 3-(4-ethoxycarbonylpiperazin-1-yl)-5-(4-fluoroanilino)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)OCC)CC2)nsc1Nc1ccc(F)cc1
InChIInChI=1S/C19H23FN4O4S/c1-3-27-18(25)15-16(23-9-11-24(12-10-23)19(26)28-4-2)22-29-17(15)21-14-7-5-13(20)6-8-14/h5-8,21H,3-4,9-12H2,1-2H3
InChIKeyIJZBTFPRBHMJCW-UHFFFAOYSA-N
XLogP3.48
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethoxycarbonylpiperazin-1-yl)-5-(4-fluoroanilino)-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-ethoxycarbonylpiperazin-1-yl)-5-(4-fluoroanilino)-1,2-thiazole-4-carboxylate (CID 10387512) is ethyl 3-(4-ethoxycarbonylpiperazin-1-yl)-5-(4-fluoroanilino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-ethoxycarbonylpiperazin-1-yl)-5-(4-fluoroanilino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-ethoxycarbonylpiperazin-1-yl)-5-(4-fluoroanilino)-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)OCC)CC2)nsc1Nc1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-ethoxycarbonylpiperazin-1-yl)-5-(4-fluoroanilino)-1,2-thiazole-4-carboxylate?
The InChIKey is IJZBTFPRBHMJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c1-3-27-18(25)15-16(23-9-11-24(12-10-23)19(26)28-4-2)22-29-17(15)21-14-7-5-13(20)6-8-14/h5-8,21H,3-4,9-12H2,1-2H3.
What are the key properties of ethyl 3-(4-ethoxycarbonylpiperazin-1-yl)-5-(4-fluoroanilino)-1,2-thiazole-4-carboxylate?
ethyl 3-(4-ethoxycarbonylpiperazin-1-yl)-5-(4-fluoroanilino)-1,2-thiazole-4-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethoxycarbonylpiperazin-1-yl)-5-(4-fluoroanilino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 10387512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).