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

C19H15BrClN3O3S — CID 23803192

IUPAC[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C19H15BrClN3O3S/c1-2-15(27-18(26)12-7-8-22-16(21)9-12)17(25)24-19-23-14(10-28-19)11-3-5-13(20)6-4-11/h3-10,15H,2H2,1H3,(H,23,24,25)
InChIKeyGRFBAACHODTVFH-UHFFFAOYSA-N
MW480.77 g/mol
LogP5.20
Rot. Bonds6

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

[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate (PubChem CID 23803192) has the molecular formula C19H15BrClN3O3S and a molecular weight of 480.77 g/mol. Its IUPAC name is [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
PubChem CID23803192
Molecular FormulaC19H15BrClN3O3S
Molecular Weight480.77 g/mol
Exact Mass478.97
IUPAC Name[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C19H15BrClN3O3S/c1-2-15(27-18(26)12-7-8-22-16(21)9-12)17(25)24-19-23-14(10-28-19)11-3-5-13(20)6-4-11/h3-10,15H,2H2,1H3,(H,23,24,25)
InChIKeyGRFBAACHODTVFH-UHFFFAOYSA-N
XLogP5.20
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 55.20
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 [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate (CID 23803192) is [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate is CCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate?
The InChIKey is GRFBAACHODTVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN3O3S/c1-2-15(27-18(26)12-7-8-22-16(21)9-12)17(25)24-19-23-14(10-28-19)11-3-5-13(20)6-4-11/h3-10,15H,2H2,1H3,(H,23,24,25).
What are the key properties of [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate?
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate has a molecular weight of 480.77 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 23803192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).