ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate

C15H14BrNO2S — CID 90071074

IUPACethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cnc(Br)s1
InChIInChI=1S/C15H14BrNO2S/c1-2-19-14(18)13-11(9-6-4-3-5-7-9)12(13)10-8-17-15(16)20-10/h3-8,11-13H,2H2,1H3/t11-,12-,13-/m1/s1
InChIKeyVYWDCNAZWMSOJQ-JHJVBQTASA-N
MW352.25 g/mol
LogP3.97
Rot. Bonds4

About ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate

ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate (PubChem CID 90071074) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate
PubChem CID90071074
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Nameethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cnc(Br)s1
InChIInChI=1S/C15H14BrNO2S/c1-2-19-14(18)13-11(9-6-4-3-5-7-9)12(13)10-8-17-15(16)20-10/h3-8,11-13H,2H2,1H3/t11-,12-,13-/m1/s1
InChIKeyVYWDCNAZWMSOJQ-JHJVBQTASA-N
XLogP3.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate
CID 86721177
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
cis-ethyl (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate;N-[5-[(2S,3R)-2,3-diphenylcyclopropyl]-1H-imidazol-2-yl]acetamide
CID 161458555
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11771260
cis-[(2S)-2-methylbutyl] (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11404071
methyl 2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
CID 142718711
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate (CID 90071074) is ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cnc(Br)s1.
What is the InChIKey of ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate?
The InChIKey is VYWDCNAZWMSOJQ-JHJVBQTASA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-2-19-14(18)13-11(9-6-4-3-5-7-9)12(13)10-8-17-15(16)20-10/h3-8,11-13H,2H2,1H3/t11-,12-,13-/m1/s1.
What are the key properties of ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate?
ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate has a molecular weight of 352.25 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 90071074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).