ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate

C21H21FN2O4S — CID 57067300

IUPACethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)c1ccc(OC(C)C)c(F)c1)c1ccc2nsnc2c1
InChIInChI=1S/C21H21FN2O4S/c1-4-27-21(26)15(13-5-7-17-18(10-13)24-29-23-17)11-19(25)14-6-8-20(16(22)9-14)28-12(2)3/h5-10,12,15H,4,11H2,1-3H3
InChIKeySRZRUJXBCPNDSU-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.54
Rot. Bonds8

About ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate

ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate (PubChem CID 57067300) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate
PubChem CID57067300
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Nameethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)c1ccc(OC(C)C)c(F)c1)c1ccc2nsnc2c1
InChIInChI=1S/C21H21FN2O4S/c1-4-27-21(26)15(13-5-7-17-18(10-13)24-29-23-17)11-19(25)14-6-8-20(16(22)9-14)28-12(2)3/h5-10,12,15H,4,11H2,1-3H3
InChIKeySRZRUJXBCPNDSU-UHFFFAOYSA-N
XLogP4.54
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate?
The IUPAC name of ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate (CID 57067300) is ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate is CCOC(=O)C(CC(=O)c1ccc(OC(C)C)c(F)c1)c1ccc2nsnc2c1.
What is the InChIKey of ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate?
The InChIKey is SRZRUJXBCPNDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-4-27-21(26)15(13-5-7-17-18(10-13)24-29-23-17)11-19(25)14-6-8-20(16(22)9-14)28-12(2)3/h5-10,12,15H,4,11H2,1-3H3.
What are the key properties of ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate?
ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate has a molecular weight of 416.47 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 57067300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).