2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one

C17H19ClN2O3 — CID 7466699

IUPAC2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one
SMILESC/C(=N\CC[C@@H]1CCCO1)C1N=C(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C17H19ClN2O3/c1-11(19-9-8-14-3-2-10-22-14)15-17(21)23-16(20-15)12-4-6-13(18)7-5-12/h4-7,14-15H,2-3,8-10H2,1H3/b19-11+/t14-,15?/m0/s1
InChIKeyTTWOSXQAHUXBIT-YNLDCESNSA-N
MW334.80 g/mol
LogP3.04
Rot. Bonds5

About 2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one

2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one (PubChem CID 7466699) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one
PubChem CID7466699
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one
SMILESC/C(=N\CC[C@@H]1CCCO1)C1N=C(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C17H19ClN2O3/c1-11(19-9-8-14-3-2-10-22-14)15-17(21)23-16(20-15)12-4-6-13(18)7-5-12/h4-7,14-15H,2-3,8-10H2,1H3/b19-11+/t14-,15?/m0/s1
InChIKeyTTWOSXQAHUXBIT-YNLDCESNSA-N
XLogP3.04
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.04
H-Bond Donors ≤ 50
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-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one (CID 7466699) is 2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one is C/C(=N\CC[C@@H]1CCCO1)C1N=C(c2ccc(Cl)cc2)OC1=O.
What is the InChIKey of 2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one?
The InChIKey is TTWOSXQAHUXBIT-YNLDCESNSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-11(19-9-8-14-3-2-10-22-14)15-17(21)23-16(20-15)12-4-6-13(18)7-5-12/h4-7,14-15H,2-3,8-10H2,1H3/b19-11+/t14-,15?/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one?
2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one has a molecular weight of 334.80 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one is sourced from PubChem (CID 7466699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).