1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one

C16H22N4O2S — CID 135653713

IUPAC1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CCCN1CCCC1=O
InChIInChI=1S/C16H22N4O2S/c1-10-11(2)23-16(18-10)14-12(21)9-20(15(14)17)8-4-7-19-6-3-5-13(19)22/h17,21H,3-9H2,1-2H3/b17-15-
InChIKeyOBMSLYXWINSZMX-ICFOKQHNSA-N
MW334.45 g/mol
LogP2.33
Rot. Bonds5

About 1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one

1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one (PubChem CID 135653713) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one
PubChem CID135653713
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CCCN1CCCC1=O
InChIInChI=1S/C16H22N4O2S/c1-10-11(2)23-16(18-10)14-12(21)9-20(15(14)17)8-4-7-19-6-3-5-13(19)22/h17,21H,3-9H2,1-2H3/b17-15-
InChIKeyOBMSLYXWINSZMX-ICFOKQHNSA-N
XLogP2.33
TPSA80.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one (CID 135653713) is 1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one is [H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CCCN1CCCC1=O.
What is the InChIKey of 1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one?
The InChIKey is OBMSLYXWINSZMX-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-10-11(2)23-16(18-10)14-12(21)9-20(15(14)17)8-4-7-19-6-3-5-13(19)22/h17,21H,3-9H2,1-2H3/b17-15-.
What are the key properties of 1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one?
1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one has a molecular weight of 334.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 135653713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).