benzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate

C29H21N5O2S — CID 10553523

IUPACbenzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate
SMILESO=C(On1nnc2ccccc21)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C29H21N5O2S/c35-27(36-34-26-19-11-10-18-24(26)32-33-34)25-20-37-28(30-25)31-29(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20H,(H,30,31)
InChIKeyREDJQCZPQDIUQT-UHFFFAOYSA-N
MW503.59 g/mol
LogP5.56
Rot. Bonds7

About benzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate

benzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate (PubChem CID 10553523) has the molecular formula C29H21N5O2S and a molecular weight of 503.59 g/mol. Its IUPAC name is benzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate
PubChem CID10553523
Molecular FormulaC29H21N5O2S
Molecular Weight503.59 g/mol
Exact Mass503.14
IUPAC Namebenzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate
SMILESO=C(On1nnc2ccccc21)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C29H21N5O2S/c35-27(36-34-26-19-11-10-18-24(26)32-33-34)25-20-37-28(30-25)31-29(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20H,(H,30,31)
InChIKeyREDJQCZPQDIUQT-UHFFFAOYSA-N
XLogP5.56
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of benzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate (CID 10553523) is benzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for benzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate is O=C(On1nnc2ccccc21)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of benzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is REDJQCZPQDIUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O2S/c35-27(36-34-26-19-11-10-18-24(26)32-33-34)25-20-37-28(30-25)31-29(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20H,(H,30,31).
What are the key properties of benzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate?
benzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 503.59 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10553523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).