N,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide

C19H23N3O3S — CID 70951047

IUPACN,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(O)c(/C=C2\SC(N3CCCC3)=NC2=O)c1
InChIInChI=1S/C19H23N3O3S/c1-3-21(4-2)18(25)13-7-8-15(23)14(11-13)12-16-17(24)20-19(26-16)22-9-5-6-10-22/h7-8,11-12,23H,3-6,9-10H2,1-2H3/b16-12-
InChIKeyIISSNWYBBRGVDQ-VBKFSLOCSA-N
MW373.48 g/mol
LogP2.94
Rot. Bonds4

About N,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide

N,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide (PubChem CID 70951047) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is N,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide
PubChem CID70951047
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC NameN,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(O)c(/C=C2\SC(N3CCCC3)=NC2=O)c1
InChIInChI=1S/C19H23N3O3S/c1-3-21(4-2)18(25)13-7-8-15(23)14(11-13)12-16-17(24)20-19(26-16)22-9-5-6-10-22/h7-8,11-12,23H,3-6,9-10H2,1-2H3/b16-12-
InChIKeyIISSNWYBBRGVDQ-VBKFSLOCSA-N
XLogP2.94
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide?
The IUPAC name of N,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide (CID 70951047) is N,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide is CCN(CC)C(=O)c1ccc(O)c(/C=C2\SC(N3CCCC3)=NC2=O)c1.
What is the InChIKey of N,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide?
The InChIKey is IISSNWYBBRGVDQ-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-3-21(4-2)18(25)13-7-8-15(23)14(11-13)12-16-17(24)20-19(26-16)22-9-5-6-10-22/h7-8,11-12,23H,3-6,9-10H2,1-2H3/b16-12-.
What are the key properties of N,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide?
N,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide has a molecular weight of 373.48 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-hydroxy-3-[(Z)-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]benzamide is sourced from PubChem (CID 70951047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).