ethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

C28H30N2O3S — CID 10576492

IUPACethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC([C@H](COC)NC(c2ccccc2)(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C28H30N2O3S/c1-3-33-27(31)25-20-34-26(29-25)24(19-32-2)30-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25,30H,3,19-20H2,1-2H3/t24-,25-/m0/s1
InChIKeyNPCNGCPWQVLVPR-DQEYMECFSA-N
MW474.63 g/mol
LogP4.66
Rot. Bonds10

About ethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

ethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 10576492) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is ethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID10576492
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC Nameethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC([C@H](COC)NC(c2ccccc2)(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C28H30N2O3S/c1-3-33-27(31)25-20-34-26(29-25)24(19-32-2)30-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25,30H,3,19-20H2,1-2H3/t24-,25-/m0/s1
InChIKeyNPCNGCPWQVLVPR-DQEYMECFSA-N
XLogP4.66
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 10576492) is ethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is CCOC(=O)[C@@H]1CSC([C@H](COC)NC(c2ccccc2)(c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of ethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is NPCNGCPWQVLVPR-DQEYMECFSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-3-33-27(31)25-20-34-26(29-25)24(19-32-2)30-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25,30H,3,19-20H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of ethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
ethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 474.63 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-[(1S)-2-methoxy-1-(tritylamino)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10576492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).