2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one

C18H18FN3O2S — CID 135611127

IUPAC2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one
SMILESCOc1cc(C2(C)S/C(=N\[C@@H](C)c3ccccc3F)NC2=O)ccn1
InChIInChI=1S/C18H18FN3O2S/c1-11(13-6-4-5-7-14(13)19)21-17-22-16(23)18(2,25-17)12-8-9-20-15(10-12)24-3/h4-11H,1-3H3,(H,21,22,23)/t11-,18?/m0/s1
InChIKeyCNTNEMZNDVFSAB-FAQQKDIKSA-N
MW359.43 g/mol
LogP3.42
Rot. Bonds4

About 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one

2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one (PubChem CID 135611127) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one
PubChem CID135611127
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one
SMILESCOc1cc(C2(C)S/C(=N\[C@@H](C)c3ccccc3F)NC2=O)ccn1
InChIInChI=1S/C18H18FN3O2S/c1-11(13-6-4-5-7-14(13)19)21-17-22-16(23)18(2,25-17)12-8-9-20-15(10-12)24-3/h4-11H,1-3H3,(H,21,22,23)/t11-,18?/m0/s1
InChIKeyCNTNEMZNDVFSAB-FAQQKDIKSA-N
XLogP3.42
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one (CID 135611127) is 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one is COc1cc(C2(C)S/C(=N\[C@@H](C)c3ccccc3F)NC2=O)ccn1.
What is the InChIKey of 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is CNTNEMZNDVFSAB-FAQQKDIKSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-11(13-6-4-5-7-14(13)19)21-17-22-16(23)18(2,25-17)12-8-9-20-15(10-12)24-3/h4-11H,1-3H3,(H,21,22,23)/t11-,18?/m0/s1.
What are the key properties of 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one?
2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 359.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135611127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).