4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid

C23H25FN4O5S — CID 142310620

IUPAC4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid
SMILESCNCCc1cc(OCCN)c(Oc2ccc(C(=O)O)c(F)c2)cc1CC(=O)Nc1nccs1
InChIInChI=1S/C23H25FN4O5S/c1-26-6-4-14-10-19(32-8-5-25)20(33-16-2-3-17(22(30)31)18(24)13-16)11-15(14)12-21(29)28-23-27-7-9-34-23/h2-3,7,9-11,13,26H,4-6,8,12,25H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyHQVRBQDPGIZARM-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.05
Rot. Bonds12

About 4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid

4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid (PubChem CID 142310620) has the molecular formula C23H25FN4O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid
PubChem CID142310620
Molecular FormulaC23H25FN4O5S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid
SMILESCNCCc1cc(OCCN)c(Oc2ccc(C(=O)O)c(F)c2)cc1CC(=O)Nc1nccs1
InChIInChI=1S/C23H25FN4O5S/c1-26-6-4-14-10-19(32-8-5-25)20(33-16-2-3-17(22(30)31)18(24)13-16)11-15(14)12-21(29)28-23-27-7-9-34-23/h2-3,7,9-11,13,26H,4-6,8,12,25H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyHQVRBQDPGIZARM-UHFFFAOYSA-N
XLogP3.05
TPSA135.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid (CID 142310620) is 4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid is CNCCc1cc(OCCN)c(Oc2ccc(C(=O)O)c(F)c2)cc1CC(=O)Nc1nccs1.
What is the InChIKey of 4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid?
The InChIKey is HQVRBQDPGIZARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S/c1-26-6-4-14-10-19(32-8-5-25)20(33-16-2-3-17(22(30)31)18(24)13-16)11-15(14)12-21(29)28-23-27-7-9-34-23/h2-3,7,9-11,13,26H,4-6,8,12,25H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid?
4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid has a molecular weight of 488.54 g/mol, XLogP of 3.05, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethoxy)-4-[2-(methylamino)ethyl]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]phenoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 142310620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).