[2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate

C32H29N3O3S — CID 19797826

IUPAC[2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate
SMILESCCNOCc1ccccc1C(=O)Oc1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C32H29N3O3S/c1-2-33-37-22-24-14-12-13-21-28(24)30(36)38-29-23-39-31(34-29)35-32(25-15-6-3-7-16-25,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h3-21,23,33H,2,22H2,1H3,(H,34,35)
InChIKeyOYYQHEGGHOJVFI-UHFFFAOYSA-N
MW535.67 g/mol
LogP6.81
Rot. Bonds11

About [2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate

[2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate (PubChem CID 19797826) has the molecular formula C32H29N3O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is [2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate.

Molecular Properties

Compound Name[2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate
PubChem CID19797826
Molecular FormulaC32H29N3O3S
Molecular Weight535.67 g/mol
Exact Mass535.19
IUPAC Name[2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate
SMILESCCNOCc1ccccc1C(=O)Oc1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C32H29N3O3S/c1-2-33-37-22-24-14-12-13-21-28(24)30(36)38-29-23-39-31(34-29)35-32(25-15-6-3-7-16-25,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h3-21,23,33H,2,22H2,1H3,(H,34,35)
InChIKeyOYYQHEGGHOJVFI-UHFFFAOYSA-N
XLogP6.81
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate?
The IUPAC name of [2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate (CID 19797826) is [2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate.
What is the SMILES notation for [2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate?
The canonical SMILES for [2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate is CCNOCc1ccccc1C(=O)Oc1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of [2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate?
The InChIKey is OYYQHEGGHOJVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O3S/c1-2-33-37-22-24-14-12-13-21-28(24)30(36)38-29-23-39-31(34-29)35-32(25-15-6-3-7-16-25,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h3-21,23,33H,2,22H2,1H3,(H,34,35).
What are the key properties of [2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate?
[2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate has a molecular weight of 535.67 g/mol, XLogP of 6.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tritylamino)-1,3-thiazol-4-yl] 2-(ethylaminooxymethyl)benzoate is sourced from PubChem (CID 19797826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).