N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid

C22H21ClN4O6S — CID 174570325

IUPACN'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.NC(=O)C(=O)Nc1cccc(CN2N=C(c3ccc(Cl)cc3)CSC2=O)c1
InChIInChI=1S/C18H15ClN4O3S.C4H6O3/c19-13-6-4-12(5-7-13)15-10-27-18(26)23(22-15)9-11-2-1-3-14(8-11)21-17(25)16(20)24;1-3(5)2-4(6)7/h1-8H,9-10H2,(H2,20,24)(H,21,25);2H2,1H3,(H,6,7)
InChIKeyWFXWNQAKWZKKCW-UHFFFAOYSA-N
MW504.95 g/mol
LogP2.89
Rot. Bonds6

About N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid

N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid (PubChem CID 174570325) has the molecular formula C22H21ClN4O6S and a molecular weight of 504.95 g/mol. Its IUPAC name is N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid.

Molecular Properties

Compound NameN'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid
PubChem CID174570325
Molecular FormulaC22H21ClN4O6S
Molecular Weight504.95 g/mol
Exact Mass504.09
IUPAC NameN'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.NC(=O)C(=O)Nc1cccc(CN2N=C(c3ccc(Cl)cc3)CSC2=O)c1
InChIInChI=1S/C18H15ClN4O3S.C4H6O3/c19-13-6-4-12(5-7-13)15-10-27-18(26)23(22-15)9-11-2-1-3-14(8-11)21-17(25)16(20)24;1-3(5)2-4(6)7/h1-8H,9-10H2,(H2,20,24)(H,21,25);2H2,1H3,(H,6,7)
InChIKeyWFXWNQAKWZKKCW-UHFFFAOYSA-N
XLogP2.89
TPSA159.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.95
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid?
The IUPAC name of N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid (CID 174570325) is N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid.
What is the SMILES notation for N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid?
The canonical SMILES for N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid is CC(=O)CC(=O)O.NC(=O)C(=O)Nc1cccc(CN2N=C(c3ccc(Cl)cc3)CSC2=O)c1.
What is the InChIKey of N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid?
The InChIKey is WFXWNQAKWZKKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S.C4H6O3/c19-13-6-4-12(5-7-13)15-10-27-18(26)23(22-15)9-11-2-1-3-14(8-11)21-17(25)16(20)24;1-3(5)2-4(6)7/h1-8H,9-10H2,(H2,20,24)(H,21,25);2H2,1H3,(H,6,7).
What are the key properties of N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid?
N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid has a molecular weight of 504.95 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid is sourced from PubChem (CID 174570325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).