benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate

C25H20ClN3O3S — CID 129216818

IUPACbenzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESO=C(OCc1ccccc1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1
InChIInChI=1S/C25H20ClN3O3S/c26-25-28-15-20(33-25)16-29(21-13-7-8-14-27-21)23(30)22(19-11-5-2-6-12-19)24(31)32-17-18-9-3-1-4-10-18/h1-15,22H,16-17H2
InChIKeyFQDSQATXJQXUDQ-UHFFFAOYSA-N
MW477.97 g/mol
LogP5.25
Rot. Bonds8

About benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate

benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (PubChem CID 129216818) has the molecular formula C25H20ClN3O3S and a molecular weight of 477.97 g/mol. Its IUPAC name is benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
PubChem CID129216818
Molecular FormulaC25H20ClN3O3S
Molecular Weight477.97 g/mol
Exact Mass477.09
IUPAC Namebenzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESO=C(OCc1ccccc1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1
InChIInChI=1S/C25H20ClN3O3S/c26-25-28-15-20(33-25)16-29(21-13-7-8-14-27-21)23(30)22(19-11-5-2-6-12-19)24(31)32-17-18-9-3-1-4-10-18/h1-15,22H,16-17H2
InChIKeyFQDSQATXJQXUDQ-UHFFFAOYSA-N
XLogP5.25
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The IUPAC name of benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (CID 129216818) is benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is O=C(OCc1ccccc1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1.
What is the InChIKey of benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The InChIKey is FQDSQATXJQXUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3S/c26-25-28-15-20(33-25)16-29(21-13-7-8-14-27-21)23(30)22(19-11-5-2-6-12-19)24(31)32-17-18-9-3-1-4-10-18/h1-15,22H,16-17H2.
What are the key properties of benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate has a molecular weight of 477.97 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 129216818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).