ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate

C21H19FN2O3S2 — CID 16899857

IUPACethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cc2csc(SCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H19FN2O3S2/c1-2-27-20(26)15-5-9-17(10-6-15)23-19(25)11-18-13-29-21(24-18)28-12-14-3-7-16(22)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,23,25)
InChIKeyIMNSJTQOXIJBRN-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.93
Rot. Bonds8

About ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate (PubChem CID 16899857) has the molecular formula C21H19FN2O3S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
PubChem CID16899857
Molecular FormulaC21H19FN2O3S2
Molecular Weight430.53 g/mol
Exact Mass430.08
IUPAC Nameethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cc2csc(SCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H19FN2O3S2/c1-2-27-20(26)15-5-9-17(10-6-15)23-19(25)11-18-13-29-21(24-18)28-12-14-3-7-16(22)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,23,25)
InChIKeyIMNSJTQOXIJBRN-UHFFFAOYSA-N
XLogP4.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate (CID 16899857) is ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cc2csc(SCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The InChIKey is IMNSJTQOXIJBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S2/c1-2-27-20(26)15-5-9-17(10-6-15)23-19(25)11-18-13-29-21(24-18)28-12-14-3-7-16(22)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,23,25).
What are the key properties of ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate has a molecular weight of 430.53 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16899857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).