[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

C19H15ClFN3O4S — CID 23905457

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C19H15ClFN3O4S/c1-27-16-7-14(22)13(20)6-12(16)18(26)28-8-17(25)24-19-23-15(9-29-19)10-2-4-11(21)5-3-10/h2-7,9H,8,22H2,1H3,(H,23,24,25)
InChIKeyPXILOWDCIJRZEN-UHFFFAOYSA-N
MW435.86 g/mol
LogP3.99
Rot. Bonds6

About [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 23905457) has the molecular formula C19H15ClFN3O4S and a molecular weight of 435.86 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID23905457
Molecular FormulaC19H15ClFN3O4S
Molecular Weight435.86 g/mol
Exact Mass435.05
IUPAC Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C19H15ClFN3O4S/c1-27-16-7-14(22)13(20)6-12(16)18(26)28-8-17(25)24-19-23-15(9-29-19)10-2-4-11(21)5-3-10/h2-7,9H,8,22H2,1H3,(H,23,24,25)
InChIKeyPXILOWDCIJRZEN-UHFFFAOYSA-N
XLogP3.99
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (CID 23905457) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is PXILOWDCIJRZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O4S/c1-27-16-7-14(22)13(20)6-12(16)18(26)28-8-17(25)24-19-23-15(9-29-19)10-2-4-11(21)5-3-10/h2-7,9H,8,22H2,1H3,(H,23,24,25).
What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 435.86 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 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-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 23905457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).