5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione

C44H35BrN2O2S — CID 139837870

IUPAC5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESC[C@H](NC(c1ccccc1)c1cccc(C=C2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c1)c1ccc(Br)cc1
InChIInChI=1S/C44H35BrN2O2S/c1-31(33-25-27-39(45)28-26-33)46-41(34-16-6-2-7-17-34)35-18-14-15-32(29-35)30-40-42(48)47(43(49)50-40)44(36-19-8-3-9-20-36,37-21-10-4-11-22-37)38-23-12-5-13-24-38/h2-31,41,46H,1H3/t31-,41?/m0/s1
InChIKeyDJARGZOYJCITRV-HCRWCUGGSA-N
MW735.75 g/mol
LogP10.92
Rot. Bonds10

About 5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione

5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione (PubChem CID 139837870) has the molecular formula C44H35BrN2O2S and a molecular weight of 735.75 g/mol. Its IUPAC name is 5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione
PubChem CID139837870
Molecular FormulaC44H35BrN2O2S
Molecular Weight735.75 g/mol
Exact Mass734.16
IUPAC Name5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESC[C@H](NC(c1ccccc1)c1cccc(C=C2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c1)c1ccc(Br)cc1
InChIInChI=1S/C44H35BrN2O2S/c1-31(33-25-27-39(45)28-26-33)46-41(34-16-6-2-7-17-34)35-18-14-15-32(29-35)30-40-42(48)47(43(49)50-40)44(36-19-8-3-9-20-36,37-21-10-4-11-22-37)38-23-12-5-13-24-38/h2-31,41,46H,1H3/t31-,41?/m0/s1
InChIKeyDJARGZOYJCITRV-HCRWCUGGSA-N
XLogP10.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.75
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione (CID 139837870) is 5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione is C[C@H](NC(c1ccccc1)c1cccc(C=C2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c1)c1ccc(Br)cc1.
What is the InChIKey of 5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione?
The InChIKey is DJARGZOYJCITRV-HCRWCUGGSA-N. The full InChI is InChI=1S/C44H35BrN2O2S/c1-31(33-25-27-39(45)28-26-33)46-41(34-16-6-2-7-17-34)35-18-14-15-32(29-35)30-40-42(48)47(43(49)50-40)44(36-19-8-3-9-20-36,37-21-10-4-11-22-37)38-23-12-5-13-24-38/h2-31,41,46H,1H3/t31-,41?/m0/s1.
What are the key properties of 5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione?
5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione has a molecular weight of 735.75 g/mol, XLogP of 10.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]-phenylmethyl]phenyl]methylidene]-3-trityl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139837870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).