[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

C18H21N3O5S — CID 31434397

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCN(C(C)=O)c1nc(COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cs1
InChIInChI=1S/C18H21N3O5S/c1-3-21(12(2)22)18-19-14(11-27-18)10-26-17(24)13-7-16(23)20(8-13)9-15-5-4-6-25-15/h4-6,11,13H,3,7-10H2,1-2H3/t13-/m0/s1
InChIKeyZHNUXAZGWDLGJB-ZDUSSCGKSA-N
MW391.45 g/mol
LogP2.20
Rot. Bonds7

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 31434397) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID31434397
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCN(C(C)=O)c1nc(COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cs1
InChIInChI=1S/C18H21N3O5S/c1-3-21(12(2)22)18-19-14(11-27-18)10-26-17(24)13-7-16(23)20(8-13)9-15-5-4-6-25-15/h4-6,11,13H,3,7-10H2,1-2H3/t13-/m0/s1
InChIKeyZHNUXAZGWDLGJB-ZDUSSCGKSA-N
XLogP2.20
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 31434397) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is CCN(C(C)=O)c1nc(COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ZHNUXAZGWDLGJB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-3-21(12(2)22)18-19-14(11-27-18)10-26-17(24)13-7-16(23)20(8-13)9-15-5-4-6-25-15/h4-6,11,13H,3,7-10H2,1-2H3/t13-/m0/s1.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 31434397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).