[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

C20H18FN3O4S2 — CID 26961526

IUPAC[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESNC(=O)CCN(C(=O)COC(=O)CSc1nc2ccccc2s1)c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O4S2/c21-13-5-7-14(8-6-13)24(10-9-17(22)25)18(26)11-28-19(27)12-29-20-23-15-3-1-2-4-16(15)30-20/h1-8H,9-12H2,(H2,22,25)
InChIKeyRKXVMEQKHQTXEX-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.98
Rot. Bonds9

About [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (PubChem CID 26961526) has the molecular formula C20H18FN3O4S2 and a molecular weight of 447.51 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
PubChem CID26961526
Molecular FormulaC20H18FN3O4S2
Molecular Weight447.51 g/mol
Exact Mass447.07
IUPAC Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESNC(=O)CCN(C(=O)COC(=O)CSc1nc2ccccc2s1)c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O4S2/c21-13-5-7-14(8-6-13)24(10-9-17(22)25)18(26)11-28-19(27)12-29-20-23-15-3-1-2-4-16(15)30-20/h1-8H,9-12H2,(H2,22,25)
InChIKeyRKXVMEQKHQTXEX-UHFFFAOYSA-N
XLogP2.98
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate with MolForge

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Related Compounds

3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide
CID 27310160
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 37323341
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 24526825
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 1159318
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 33327680
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate
CID 55448128
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 27355516
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 27356188
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 26971235
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 37325499
3-(4-fluoro-N-[2-(4-methoxyphenoxy)acetyl]anilino)propanamide
CID 17419390

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (CID 26961526) is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is NC(=O)CCN(C(=O)COC(=O)CSc1nc2ccccc2s1)c1ccc(F)cc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The InChIKey is RKXVMEQKHQTXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S2/c21-13-5-7-14(8-6-13)24(10-9-17(22)25)18(26)11-28-19(27)12-29-20-23-15-3-1-2-4-16(15)30-20/h1-8H,9-12H2,(H2,22,25).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate has a molecular weight of 447.51 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 26961526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).