[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C19H15FN2O4S — CID 2108063

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C19H15FN2O4S/c20-13-7-5-12(6-8-13)15(23)9-10-18(25)26-11-17(24)22-19-21-14-3-1-2-4-16(14)27-19/h1-8H,9-11H2,(H,21,22,24)
InChIKeyXZIASVMLFINIKC-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.58
Rot. Bonds7

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 2108063) has the molecular formula C19H15FN2O4S and a molecular weight of 386.40 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID2108063
Molecular FormulaC19H15FN2O4S
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C19H15FN2O4S/c20-13-7-5-12(6-8-13)15(23)9-10-18(25)26-11-17(24)22-19-21-14-3-1-2-4-16(14)27-19/h1-8H,9-11H2,(H,21,22,24)
InChIKeyXZIASVMLFINIKC-UHFFFAOYSA-N
XLogP3.58
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 2108063) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is XZIASVMLFINIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4S/c20-13-7-5-12(6-8-13)15(23)9-10-18(25)26-11-17(24)22-19-21-14-3-1-2-4-16(14)27-19/h1-8H,9-11H2,(H,21,22,24).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 386.40 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 2108063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).