(3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate

C15H14BrFN2O4S — CID 146023919

IUPAC(3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Nc1nc(CC(=O)OCc2cccc(Br)c2F)cs1
InChIInChI=1S/C15H14BrFN2O4S/c1-2-22-15(21)19-14-18-10(8-24-14)6-12(20)23-7-9-4-3-5-11(16)13(9)17/h3-5,8H,2,6-7H2,1H3,(H,18,19,21)
InChIKeyOESDYGXCITVWLV-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.90
Rot. Bonds6

About (3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate

(3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 146023919) has the molecular formula C15H14BrFN2O4S and a molecular weight of 417.26 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
PubChem CID146023919
Molecular FormulaC15H14BrFN2O4S
Molecular Weight417.26 g/mol
Exact Mass415.98
IUPAC Name(3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Nc1nc(CC(=O)OCc2cccc(Br)c2F)cs1
InChIInChI=1S/C15H14BrFN2O4S/c1-2-22-15(21)19-14-18-10(8-24-14)6-12(20)23-7-9-4-3-5-11(16)13(9)17/h3-5,8H,2,6-7H2,1H3,(H,18,19,21)
InChIKeyOESDYGXCITVWLV-UHFFFAOYSA-N
XLogP3.90
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-bromo-2-fluorophenyl)methyl 2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetate
CID 146023918
ethyl 2-[2-[(2,3-difluorobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 60620680
ethyl N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamate
CID 16883950
ethyl 2-[2-[[2-(2-fluorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 51185483
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80574749
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661263
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409
ethyl 2-[2-(2-phenoxybutanoylamino)-1,3-thiazol-4-yl]acetate
CID 2948076
ethyl 2-[2-(2-aminopropanoylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262725

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of (3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate (CID 146023919) is (3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Nc1nc(CC(=O)OCc2cccc(Br)c2F)cs1.
What is the InChIKey of (3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is OESDYGXCITVWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O4S/c1-2-22-15(21)19-14-18-10(8-24-14)6-12(20)23-7-9-4-3-5-11(16)13(9)17/h3-5,8H,2,6-7H2,1H3,(H,18,19,21).
What are the key properties of (3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?
(3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 417.26 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)methyl 2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 146023919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).