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

C25H20ClN3O2S2 — CID 129239070

IUPACS-benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate
SMILESO=C(SCc1ccccc1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1
InChIInChI=1S/C25H20ClN3O2S2/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
InChIKeyBFULXEQXSVTAKB-UHFFFAOYSA-N
MW494.04 g/mol
LogP5.97
Rot. Bonds8

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

S-benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate (PubChem CID 129239070) has the molecular formula C25H20ClN3O2S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is S-benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate.

Molecular Properties

Compound NameS-benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate
PubChem CID129239070
Molecular FormulaC25H20ClN3O2S2
Molecular Weight494.04 g/mol
Exact Mass493.07
IUPAC NameS-benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate
SMILESO=C(SCc1ccccc1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1
InChIInChI=1S/C25H20ClN3O2S2/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
InChIKeyBFULXEQXSVTAKB-UHFFFAOYSA-N
XLogP5.97
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate?
The IUPAC name of S-benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate (CID 129239070) is S-benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate.
What is the SMILES notation for S-benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate?
The canonical SMILES for S-benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate is O=C(SCc1ccccc1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1.
What is the InChIKey of S-benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate?
The InChIKey is BFULXEQXSVTAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2S2/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 S-benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate?
S-benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate has a molecular weight of 494.04 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate is sourced from PubChem (CID 129239070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).