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

C18H13ClFN3O3S — CID 23972056

IUPAC[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H13ClFN3O3S/c1-10(26-17(25)12-6-7-21-15(19)8-12)16(24)23-18-22-14(9-27-18)11-2-4-13(20)5-3-11/h2-10H,1H3,(H,22,23,24)
InChIKeyWSMPBJDQMPODJV-UHFFFAOYSA-N
MW405.84 g/mol
LogP4.18
Rot. Bonds5

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

[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate (PubChem CID 23972056) has the molecular formula C18H13ClFN3O3S and a molecular weight of 405.84 g/mol. Its IUPAC name is [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
PubChem CID23972056
Molecular FormulaC18H13ClFN3O3S
Molecular Weight405.84 g/mol
Exact Mass405.04
IUPAC Name[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H13ClFN3O3S/c1-10(26-17(25)12-6-7-21-15(19)8-12)16(24)23-18-22-14(9-27-18)11-2-4-13(20)5-3-11/h2-10H,1H3,(H,22,23,24)
InChIKeyWSMPBJDQMPODJV-UHFFFAOYSA-N
XLogP4.18
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.18
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-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate (CID 23972056) is [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [1-[[4-(4-fluorophenyl)-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(F)cc2)cs1.
What is the InChIKey of [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
The InChIKey is WSMPBJDQMPODJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O3S/c1-10(26-17(25)12-6-7-21-15(19)8-12)16(24)23-18-22-14(9-27-18)11-2-4-13(20)5-3-11/h2-10H,1H3,(H,22,23,24).
What are the key properties of [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate has a molecular weight of 405.84 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 23972056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).