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

C27H22ClN3O3S — CID 129239117

IUPAC1-phenylprop-2-enyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESC=CC(OC(=O)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22ClN3O3S/c1-2-22(19-11-5-3-6-12-19)34-26(33)24(20-13-7-4-8-14-20)25(32)31(23-15-9-10-16-29-23)18-21-17-30-27(28)35-21/h2-17,22,24H,1,18H2
InChIKeySYRRCZKEMCLTFU-UHFFFAOYSA-N
MW504.01 g/mol
LogP5.98
Rot. Bonds9

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

1-phenylprop-2-enyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (PubChem CID 129239117) has the molecular formula C27H22ClN3O3S and a molecular weight of 504.01 g/mol. Its IUPAC name is 1-phenylprop-2-enyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name1-phenylprop-2-enyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
PubChem CID129239117
Molecular FormulaC27H22ClN3O3S
Molecular Weight504.01 g/mol
Exact Mass503.11
IUPAC Name1-phenylprop-2-enyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESC=CC(OC(=O)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22ClN3O3S/c1-2-22(19-11-5-3-6-12-19)34-26(33)24(20-13-7-4-8-14-20)25(32)31(23-15-9-10-16-29-23)18-21-17-30-27(28)35-21/h2-17,22,24H,1,18H2
InChIKeySYRRCZKEMCLTFU-UHFFFAOYSA-N
XLogP5.98
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.01
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylprop-2-enyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The IUPAC name of 1-phenylprop-2-enyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (CID 129239117) is 1-phenylprop-2-enyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for 1-phenylprop-2-enyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for 1-phenylprop-2-enyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is C=CC(OC(=O)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenylprop-2-enyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The InChIKey is SYRRCZKEMCLTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3S/c1-2-22(19-11-5-3-6-12-19)34-26(33)24(20-13-7-4-8-14-20)25(32)31(23-15-9-10-16-29-23)18-21-17-30-27(28)35-21/h2-17,22,24H,1,18H2.
What are the key properties of 1-phenylprop-2-enyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
1-phenylprop-2-enyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate has a molecular weight of 504.01 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylprop-2-enyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 129239117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).