[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate

C17H11BrClN3O3S — CID 23887707

IUPAC[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccnc(Cl)c1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H11BrClN3O3S/c18-12-3-1-10(2-4-12)13-9-26-17(21-13)22-15(23)8-25-16(24)11-5-6-20-14(19)7-11/h1-7,9H,8H2,(H,21,22,23)
InChIKeyULCOHJDOSAWLJN-UHFFFAOYSA-N
MW452.72 g/mol
LogP4.42
Rot. Bonds5

About [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate

[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate (PubChem CID 23887707) has the molecular formula C17H11BrClN3O3S and a molecular weight of 452.72 g/mol. Its IUPAC name is [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
PubChem CID23887707
Molecular FormulaC17H11BrClN3O3S
Molecular Weight452.72 g/mol
Exact Mass450.94
IUPAC Name[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccnc(Cl)c1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H11BrClN3O3S/c18-12-3-1-10(2-4-12)13-9-26-17(21-13)22-15(23)8-25-16(24)11-5-6-20-14(19)7-11/h1-7,9H,8H2,(H,21,22,23)
InChIKeyULCOHJDOSAWLJN-UHFFFAOYSA-N
XLogP4.42
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.72
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate (CID 23887707) is [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate is O=C(COC(=O)c1ccnc(Cl)c1)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
The InChIKey is ULCOHJDOSAWLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClN3O3S/c18-12-3-1-10(2-4-12)13-9-26-17(21-13)22-15(23)8-25-16(24)11-5-6-20-14(19)7-11/h1-7,9H,8H2,(H,21,22,23).
What are the key properties of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate has a molecular weight of 452.72 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 23887707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).