trans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate

C9H11NO2S — CID 90395357

IUPACtrans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1cncs1
InChIInChI=1S/C9H11NO2S/c1-2-12-9(11)7-3-6(7)8-4-10-5-13-8/h4-7H,2-3H2,1H3/t6-,7-/m0/s1
InChIKeySYTQNVDWKACINL-BQBZGAKWSA-N
MW197.26 g/mol
LogP1.81
Rot. Bonds3

About trans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate (PubChem CID 90395357) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate
PubChem CID90395357
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Nametrans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1cncs1
InChIInChI=1S/C9H11NO2S/c1-2-12-9(11)7-3-6(7)8-4-10-5-13-8/h4-7H,2-3H2,1H3/t6-,7-/m0/s1
InChIKeySYTQNVDWKACINL-BQBZGAKWSA-N
XLogP1.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate (CID 90395357) is trans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1cncs1.
What is the InChIKey of trans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate?
The InChIKey is SYTQNVDWKACINL-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-2-12-9(11)7-3-6(7)8-4-10-5-13-8/h4-7H,2-3H2,1H3/t6-,7-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate has a molecular weight of 197.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-(1,3-thiazol-5-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 90395357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).