6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one

C24H22FIN2O2S — CID 68727067

IUPAC6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN([C@@](C)(I)c2ccc(-c3nccs3)cc2)C(=O)O1
InChIInChI=1S/C24H22FIN2O2S/c1-3-12-24(19-8-10-20(25)11-9-19)13-15-28(22(29)30-24)23(2,26)18-6-4-17(5-7-18)21-27-14-16-31-21/h3-11,14,16H,1,12-13,15H2,2H3/t23-,24?/m1/s1
InChIKeyQHGMKCJDRVDAPK-MIHMCVIASA-N
MW548.42 g/mol
LogP6.87
Rot. Bonds6

About 6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one

6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 68727067) has the molecular formula C24H22FIN2O2S and a molecular weight of 548.42 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID68727067
Molecular FormulaC24H22FIN2O2S
Molecular Weight548.42 g/mol
Exact Mass548.04
IUPAC Name6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN([C@@](C)(I)c2ccc(-c3nccs3)cc2)C(=O)O1
InChIInChI=1S/C24H22FIN2O2S/c1-3-12-24(19-8-10-20(25)11-9-19)13-15-28(22(29)30-24)23(2,26)18-6-4-17(5-7-18)21-27-14-16-31-21/h3-11,14,16H,1,12-13,15H2,2H3/t23-,24?/m1/s1
InChIKeyQHGMKCJDRVDAPK-MIHMCVIASA-N
XLogP6.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.42
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of 6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (CID 68727067) is 6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccc(F)cc2)CCN([C@@](C)(I)c2ccc(-c3nccs3)cc2)C(=O)O1.
What is the InChIKey of 6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is QHGMKCJDRVDAPK-MIHMCVIASA-N. The full InChI is InChI=1S/C24H22FIN2O2S/c1-3-12-24(19-8-10-20(25)11-9-19)13-15-28(22(29)30-24)23(2,26)18-6-4-17(5-7-18)21-27-14-16-31-21/h3-11,14,16H,1,12-13,15H2,2H3/t23-,24?/m1/s1.
What are the key properties of 6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 548.42 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 68727067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).