3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one

C24H29BrN2O4S — CID 66601216

IUPAC3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC(CCCN2CCCS2(=O)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C24H29BrN2O4S/c1-19(20-9-11-22(25)12-10-20)27-17-14-24(31-23(27)28,21-7-3-2-4-8-21)13-5-15-26-16-6-18-32(26,29)30/h2-4,7-12,19H,5-6,13-18H2,1H3/t19-,24?/m0/s1
InChIKeyYQRFHOPBTWUVMA-XGLRFROISA-N
MW521.48 g/mol
LogP5.06
Rot. Bonds7

About 3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one

3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 66601216) has the molecular formula C24H29BrN2O4S and a molecular weight of 521.48 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID66601216
Molecular FormulaC24H29BrN2O4S
Molecular Weight521.48 g/mol
Exact Mass520.10
IUPAC Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC(CCCN2CCCS2(=O)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C24H29BrN2O4S/c1-19(20-9-11-22(25)12-10-20)27-17-14-24(31-23(27)28,21-7-3-2-4-8-21)13-5-15-26-16-6-18-32(26,29)30/h2-4,7-12,19H,5-6,13-18H2,1H3/t19-,24?/m0/s1
InChIKeyYQRFHOPBTWUVMA-XGLRFROISA-N
XLogP5.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one (CID 66601216) is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(Br)cc1)N1CCC(CCCN2CCCS2(=O)=O)(c2ccccc2)OC1=O.
What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is YQRFHOPBTWUVMA-XGLRFROISA-N. The full InChI is InChI=1S/C24H29BrN2O4S/c1-19(20-9-11-22(25)12-10-20)27-17-14-24(31-23(27)28,21-7-3-2-4-8-21)13-5-15-26-16-6-18-32(26,29)30/h2-4,7-12,19H,5-6,13-18H2,1H3/t19-,24?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one?
3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 521.48 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 66601216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).