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

C18H13BrClN3O3S — CID 23972057

IUPAC[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H13BrClN3O3S/c1-10(26-17(25)12-6-7-21-15(20)8-12)16(24)23-18-22-14(9-27-18)11-2-4-13(19)5-3-11/h2-10H,1H3,(H,22,23,24)
InChIKeyJRKWEVZDSJLFTC-UHFFFAOYSA-N
MW466.74 g/mol
LogP4.80
Rot. Bonds5

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

[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate (PubChem CID 23972057) has the molecular formula C18H13BrClN3O3S and a molecular weight of 466.74 g/mol. Its IUPAC name is [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
PubChem CID23972057
Molecular FormulaC18H13BrClN3O3S
Molecular Weight466.74 g/mol
Exact Mass464.95
IUPAC Name[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H13BrClN3O3S/c1-10(26-17(25)12-6-7-21-15(20)8-12)16(24)23-18-22-14(9-27-18)11-2-4-13(19)5-3-11/h2-10H,1H3,(H,22,23,24)
InChIKeyJRKWEVZDSJLFTC-UHFFFAOYSA-N
XLogP4.80
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.74
LogP ≤ 54.80
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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Related Compounds

[1-[[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 4880900
[(4-Phenyl-1,3-thiazol-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2361839
2-{[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino}-2-oxoethyl 4-chloro-1-methyl-1H-pyrazole-3-carboxylate
CID 1011412
[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2113807
Pyridine-2-carboxylic acid (4-phenyl-thiazol-2-ylcarbamoyl)-methyl ester
CID 3155677
[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 4042186
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477341
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477344
[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783697
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833919
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833920
[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017421

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate (CID 23972057) is [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate is CC(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-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
The InChIKey is JRKWEVZDSJLFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN3O3S/c1-10(26-17(25)12-6-7-21-15(20)8-12)16(24)23-18-22-14(9-27-18)11-2-4-13(19)5-3-11/h2-10H,1H3,(H,22,23,24).
What are the key properties of [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate has a molecular weight of 466.74 g/mol, XLogP of 4.80, 5 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-oxopropan-2-yl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 23972057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).