ethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate

C15H14FNO3S — CID 122189883

IUPACethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate
SMILESC#CC(=O)N1C(c2cccc(F)c2)SC[C@@H]1C(=O)OCC
InChIInChI=1S/C15H14FNO3S/c1-3-13(18)17-12(15(19)20-4-2)9-21-14(17)10-6-5-7-11(16)8-10/h1,5-8,12,14H,4,9H2,2H3/t12-,14?/m1/s1
InChIKeyYWISQZJDMZDBSN-PUODRLBUSA-N
MW307.35 g/mol
LogP1.96
Rot. Bonds3

About ethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate

ethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate (PubChem CID 122189883) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate
PubChem CID122189883
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Nameethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate
SMILESC#CC(=O)N1C(c2cccc(F)c2)SC[C@@H]1C(=O)OCC
InChIInChI=1S/C15H14FNO3S/c1-3-13(18)17-12(15(19)20-4-2)9-21-14(17)10-6-5-7-11(16)8-10/h1,5-8,12,14H,4,9H2,2H3/t12-,14?/m1/s1
InChIKeyYWISQZJDMZDBSN-PUODRLBUSA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate (CID 122189883) is ethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate is C#CC(=O)N1C(c2cccc(F)c2)SC[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is YWISQZJDMZDBSN-PUODRLBUSA-N. The full InChI is InChI=1S/C15H14FNO3S/c1-3-13(18)17-12(15(19)20-4-2)9-21-14(17)10-6-5-7-11(16)8-10/h1,5-8,12,14H,4,9H2,2H3/t12-,14?/m1/s1.
What are the key properties of ethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate?
ethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 122189883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).