methyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate

C39H31N3O4S — CID 173304146

IUPACmethyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate
SMILESCOC(=O)C(O/N=C(\C=O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H31N3O4S/c1-45-36(44)39(32-23-13-5-14-24-32,33-25-15-6-16-26-33)46-42-34(27-43)35-28-47-37(40-35)41-38(29-17-7-2-8-18-29,30-19-9-3-10-20-30)31-21-11-4-12-22-31/h2-28H,1H3,(H,40,41)/b42-34+
InChIKeyVODNJSGQRWCAQG-GGGSGSEDSA-N
MW637.76 g/mol
LogP7.58
Rot. Bonds12

About methyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate

methyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate (PubChem CID 173304146) has the molecular formula C39H31N3O4S and a molecular weight of 637.76 g/mol. Its IUPAC name is methyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate.

Molecular Properties

Compound Namemethyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate
PubChem CID173304146
Molecular FormulaC39H31N3O4S
Molecular Weight637.76 g/mol
Exact Mass637.20
IUPAC Namemethyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate
SMILESCOC(=O)C(O/N=C(\C=O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H31N3O4S/c1-45-36(44)39(32-23-13-5-14-24-32,33-25-15-6-16-26-33)46-42-34(27-43)35-28-47-37(40-35)41-38(29-17-7-2-8-18-29,30-19-9-3-10-20-30)31-21-11-4-12-22-31/h2-28H,1H3,(H,40,41)/b42-34+
InChIKeyVODNJSGQRWCAQG-GGGSGSEDSA-N
XLogP7.58
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate?
The IUPAC name of methyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate (CID 173304146) is methyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate.
What is the SMILES notation for methyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate?
The canonical SMILES for methyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate is COC(=O)C(O/N=C(\C=O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate?
The InChIKey is VODNJSGQRWCAQG-GGGSGSEDSA-N. The full InChI is InChI=1S/C39H31N3O4S/c1-45-36(44)39(32-23-13-5-14-24-32,33-25-15-6-16-26-33)46-42-34(27-43)35-28-47-37(40-35)41-38(29-17-7-2-8-18-29,30-19-9-3-10-20-30)31-21-11-4-12-22-31/h2-28H,1H3,(H,40,41)/b42-34+.
What are the key properties of methyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate?
methyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate has a molecular weight of 637.76 g/mol, XLogP of 7.58, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2,2-diphenylacetate is sourced from PubChem (CID 173304146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).