ethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate

C16H14BrFN2O3S — CID 122522202

IUPACethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(Br)c2)sc1NC(=O)C1CC1F
InChIInChI=1S/C16H14BrFN2O3S/c1-2-23-16(22)12-15(20-13(21)10-7-11(10)18)24-14(19-12)8-4-3-5-9(17)6-8/h3-6,10-11H,2,7H2,1H3,(H,20,21)
InChIKeyQKPBRABXLLGWDR-UHFFFAOYSA-N
MW413.27 g/mol
LogP4.05
Rot. Bonds5

About ethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate

ethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 122522202) has the molecular formula C16H14BrFN2O3S and a molecular weight of 413.27 g/mol. Its IUPAC name is ethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID122522202
Molecular FormulaC16H14BrFN2O3S
Molecular Weight413.27 g/mol
Exact Mass411.99
IUPAC Nameethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(Br)c2)sc1NC(=O)C1CC1F
InChIInChI=1S/C16H14BrFN2O3S/c1-2-23-16(22)12-15(20-13(21)10-7-11(10)18)24-14(19-12)8-4-3-5-9(17)6-8/h3-6,10-11H,2,7H2,1H3,(H,20,21)
InChIKeyQKPBRABXLLGWDR-UHFFFAOYSA-N
XLogP4.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate (CID 122522202) is ethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2cccc(Br)c2)sc1NC(=O)C1CC1F.
What is the InChIKey of ethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is QKPBRABXLLGWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O3S/c1-2-23-16(22)12-15(20-13(21)10-7-11(10)18)24-14(19-12)8-4-3-5-9(17)6-8/h3-6,10-11H,2,7H2,1H3,(H,20,21).
What are the key properties of ethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 413.27 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromophenyl)-5-[(2-fluorocyclopropanecarbonyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122522202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).