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

C21H20ClN3O4S — CID 23831957

IUPAC[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCCOc1ccc(-c2csc(NC(=O)C(CC)OC(=O)c3ccnc(Cl)c3)n2)cc1
InChIInChI=1S/C21H20ClN3O4S/c1-3-17(29-20(27)14-9-10-23-18(22)11-14)19(26)25-21-24-16(12-30-21)13-5-7-15(8-6-13)28-4-2/h5-12,17H,3-4H2,1-2H3,(H,24,25,26)
InChIKeyCPRHKSUDHZCHIT-UHFFFAOYSA-N
MW445.93 g/mol
LogP4.83
Rot. Bonds8

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

[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate (PubChem CID 23831957) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
PubChem CID23831957
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCCOc1ccc(-c2csc(NC(=O)C(CC)OC(=O)c3ccnc(Cl)c3)n2)cc1
InChIInChI=1S/C21H20ClN3O4S/c1-3-17(29-20(27)14-9-10-23-18(22)11-14)19(26)25-21-24-16(12-30-21)13-5-7-15(8-6-13)28-4-2/h5-12,17H,3-4H2,1-2H3,(H,24,25,26)
InChIKeyCPRHKSUDHZCHIT-UHFFFAOYSA-N
XLogP4.83
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate with MolForge

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Related Compounds

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] pyridine-4-carboxylate
CID 23999963
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 3-aminobenzoate
CID 23944140
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944152
[1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate
CID 23916266
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23803164
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119711324
[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999967
[1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate
CID 23860556
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methylphenoxy)propanamide
CID 19173213
[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23999964
[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23972149
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate
CID 23888158

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate (CID 23831957) is [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate is CCOc1ccc(-c2csc(NC(=O)C(CC)OC(=O)c3ccnc(Cl)c3)n2)cc1.
What is the InChIKey of [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate?
The InChIKey is CPRHKSUDHZCHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-3-17(29-20(27)14-9-10-23-18(22)11-14)19(26)25-21-24-16(12-30-21)13-5-7-15(8-6-13)28-4-2/h5-12,17H,3-4H2,1-2H3,(H,24,25,26).
What are the key properties of [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate?
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate has a molecular weight of 445.93 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 23831957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).