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

C19H16ClFN2O4S — CID 16605507

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCc1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C19H16ClFN2O4S/c1-25-17-7-16(22)15(20)6-14(17)19(24)27-8-12-10-28-18(23-12)9-26-13-4-2-11(21)3-5-13/h2-7,10H,8-9,22H2,1H3
InChIKeySRXNYHCYARELBB-UHFFFAOYSA-N
MW422.87 g/mol
LogP4.46
Rot. Bonds7

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

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 16605507) has the molecular formula C19H16ClFN2O4S and a molecular weight of 422.87 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID16605507
Molecular FormulaC19H16ClFN2O4S
Molecular Weight422.87 g/mol
Exact Mass422.05
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCc1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C19H16ClFN2O4S/c1-25-17-7-16(22)15(20)6-14(17)19(24)27-8-12-10-28-18(23-12)9-26-13-4-2-11(21)3-5-13/h2-7,10H,8-9,22H2,1H3
InChIKeySRXNYHCYARELBB-UHFFFAOYSA-N
XLogP4.46
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.46
H-Bond Donors ≤ 51
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-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate (CID 16605507) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCc1csc(COc2ccc(F)cc2)n1.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is SRXNYHCYARELBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O4S/c1-25-17-7-16(22)15(20)6-14(17)19(24)27-8-12-10-28-18(23-12)9-26-13-4-2-11(21)3-5-13/h2-7,10H,8-9,22H2,1H3.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 422.87 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 16605507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).