[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate

C18H11ClFN3O5S — CID 4789266

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H11ClFN3O5S/c19-13-6-3-11(7-15(13)23(26)27)17(25)28-8-16(24)22-18-21-14(9-29-18)10-1-4-12(20)5-2-10/h1-7,9H,8H2,(H,21,22,24)
InChIKeyOEGSXMXOMZPYMA-UHFFFAOYSA-N
MW435.82 g/mol
LogP4.31
Rot. Bonds6

About [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 4789266) has the molecular formula C18H11ClFN3O5S and a molecular weight of 435.82 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
PubChem CID4789266
Molecular FormulaC18H11ClFN3O5S
Molecular Weight435.82 g/mol
Exact Mass435.01
IUPAC Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H11ClFN3O5S/c19-13-6-3-11(7-15(13)23(26)27)17(25)28-8-16(24)22-18-21-14(9-29-18)10-1-4-12(20)5-2-10/h1-7,9H,8H2,(H,21,22,24)
InChIKeyOEGSXMXOMZPYMA-UHFFFAOYSA-N
XLogP4.31
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 4789266) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is OEGSXMXOMZPYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O5S/c19-13-6-3-11(7-15(13)23(26)27)17(25)28-8-16(24)22-18-21-14(9-29-18)10-1-4-12(20)5-2-10/h1-7,9H,8H2,(H,21,22,24).
What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 435.82 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 4789266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).