[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

C22H18N2O4S — CID 9491487

IUPAC[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1)c1ccco1
InChIInChI=1S/C22H18N2O4S/c1-14(18-10-6-12-27-18)23-20(25)13-28-22(26)16-8-3-2-7-15(16)21-24-17-9-4-5-11-19(17)29-21/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeySMTOIAKHPCKOIS-CQSZACIVSA-N
MW406.46 g/mol
LogP4.59
Rot. Bonds6

About [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 9491487) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID9491487
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1)c1ccco1
InChIInChI=1S/C22H18N2O4S/c1-14(18-10-6-12-27-18)23-20(25)13-28-22(26)16-8-3-2-7-15(16)21-24-17-9-4-5-11-19(17)29-21/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeySMTOIAKHPCKOIS-CQSZACIVSA-N
XLogP4.59
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate with MolForge

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2109220
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2364822
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 8820940
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197604
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644747
[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7842327
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581513
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23904875
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 9492458
[2-(diethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581527
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 9200472

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 9491487) is [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is C[C@@H](NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1)c1ccco1.
What is the InChIKey of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is SMTOIAKHPCKOIS-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-14(18-10-6-12-27-18)23-20(25)13-28-22(26)16-8-3-2-7-15(16)21-24-17-9-4-5-11-19(17)29-21/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m1/s1.
What are the key properties of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 406.46 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 9491487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).