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

C25H19Cl2N3O3S — CID 129239091

IUPAC(4-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESO=C(OCc1ccc(Cl)cc1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1
InChIInChI=1S/C25H19Cl2N3O3S/c26-19-11-9-17(10-12-19)16-33-24(32)22(18-6-2-1-3-7-18)23(31)30(21-8-4-5-13-28-21)15-20-14-29-25(27)34-20/h1-14,22H,15-16H2
InChIKeyZTLWHXKZFDGQLW-UHFFFAOYSA-N
MW512.42 g/mol
LogP5.91
Rot. Bonds8

About (4-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate

(4-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (PubChem CID 129239091) has the molecular formula C25H19Cl2N3O3S and a molecular weight of 512.42 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
PubChem CID129239091
Molecular FormulaC25H19Cl2N3O3S
Molecular Weight512.42 g/mol
Exact Mass511.05
IUPAC Name(4-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESO=C(OCc1ccc(Cl)cc1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1
InChIInChI=1S/C25H19Cl2N3O3S/c26-19-11-9-17(10-12-19)16-33-24(32)22(18-6-2-1-3-7-18)23(31)30(21-8-4-5-13-28-21)15-20-14-29-25(27)34-20/h1-14,22H,15-16H2
InChIKeyZTLWHXKZFDGQLW-UHFFFAOYSA-N
XLogP5.91
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.42
LogP ≤ 55.91
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 (4-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The IUPAC name of (4-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (CID 129239091) is (4-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for (4-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is O=C(OCc1ccc(Cl)cc1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1.
What is the InChIKey of (4-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The InChIKey is ZTLWHXKZFDGQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O3S/c26-19-11-9-17(10-12-19)16-33-24(32)22(18-6-2-1-3-7-18)23(31)30(21-8-4-5-13-28-21)15-20-14-29-25(27)34-20/h1-14,22H,15-16H2.
What are the key properties of (4-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
(4-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate has a molecular weight of 512.42 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 129239091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).