ethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

C21H21FN2O4S — CID 175170423

IUPACethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CSC2c2ccc(F)cc2)c(C)c1NC(C)=O
InChIInChI=1S/C21H21FN2O4S/c1-4-28-21(27)16-9-10-17(12(2)19(16)23-13(3)25)24-18(26)11-29-20(24)14-5-7-15(22)8-6-14/h5-10,20H,4,11H2,1-3H3,(H,23,25)
InChIKeyBCNKZAYTLBTDNF-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.05
Rot. Bonds5

About ethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

ethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (PubChem CID 175170423) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is ethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
PubChem CID175170423
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Nameethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CSC2c2ccc(F)cc2)c(C)c1NC(C)=O
InChIInChI=1S/C21H21FN2O4S/c1-4-28-21(27)16-9-10-17(12(2)19(16)23-13(3)25)24-18(26)11-29-20(24)14-5-7-15(22)8-6-14/h5-10,20H,4,11H2,1-3H3,(H,23,25)
InChIKeyBCNKZAYTLBTDNF-UHFFFAOYSA-N
XLogP4.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The IUPAC name of ethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (CID 175170423) is ethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.
What is the SMILES notation for ethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The canonical SMILES for ethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is CCOC(=O)c1ccc(N2C(=O)CSC2c2ccc(F)cc2)c(C)c1NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The InChIKey is BCNKZAYTLBTDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-4-28-21(27)16-9-10-17(12(2)19(16)23-13(3)25)24-18(26)11-29-20(24)14-5-7-15(22)8-6-14/h5-10,20H,4,11H2,1-3H3,(H,23,25).
What are the key properties of ethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
ethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate has a molecular weight of 416.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is sourced from PubChem (CID 175170423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).