1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate

C42H35IN6O10S2 — CID 163480450

IUPAC1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate
SMILESCOC(=O)c1ccccc1C(CCC(=O)C1=NS(=O)(=O)c2ccccc2N1)c1ncco1.O=C(CCC(c1ncco1)c1ccccc1I)C1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C22H19N3O6S.C20H16IN3O4S/c1-30-22(27)16-7-3-2-6-14(16)15(21-23-12-13-31-21)10-11-18(26)20-24-17-8-4-5-9-19(17)32(28,29)25-20;21-15-6-2-1-5-13(15)14(20-22-11-12-28-20)9-10-17(25)19-23-16-7-3-4-8-18(16)29(26,27)24-19/h2-9,12-13,15H,10-11H2,1H3,(H,24,25);1-8,11-12,14H,9-10H2,(H,23,24)
InChIKeyCECBEOALAOBLNM-UHFFFAOYSA-N
MW974.81 g/mol
LogP7.13
Rot. Bonds13

About 1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate

1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate (PubChem CID 163480450) has the molecular formula C42H35IN6O10S2 and a molecular weight of 974.81 g/mol. Its IUPAC name is 1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate.

Molecular Properties

Compound Name1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate
PubChem CID163480450
Molecular FormulaC42H35IN6O10S2
Molecular Weight974.81 g/mol
Exact Mass974.09
IUPAC Name1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate
SMILESCOC(=O)c1ccccc1C(CCC(=O)C1=NS(=O)(=O)c2ccccc2N1)c1ncco1.O=C(CCC(c1ncco1)c1ccccc1I)C1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C22H19N3O6S.C20H16IN3O4S/c1-30-22(27)16-7-3-2-6-14(16)15(21-23-12-13-31-21)10-11-18(26)20-24-17-8-4-5-9-19(17)32(28,29)25-20;21-15-6-2-1-5-13(15)14(20-22-11-12-28-20)9-10-17(25)19-23-16-7-3-4-8-18(16)29(26,27)24-19/h2-9,12-13,15H,10-11H2,1H3,(H,24,25);1-8,11-12,14H,9-10H2,(H,23,24)
InChIKeyCECBEOALAOBLNM-UHFFFAOYSA-N
XLogP7.13
TPSA229.56 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.81
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 163980176
2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate
CID 161052521
methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 53412715
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate
CID 174362485
N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 20942033
methyl 2-(2-oxo-1-trimethylsilylpropyl)benzoate
CID 174909112
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242
methyl 2-[(2-iodophenyl)methylsulfonylamino]pyridine-3-carboxylate
CID 66610740
2-[2-(1,3-oxazol-2-yl)phenyl]-2-oxoacetic acid
CID 117308845

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate?
The IUPAC name of 1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate (CID 163480450) is 1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate.
What is the SMILES notation for 1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate?
The canonical SMILES for 1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate is COC(=O)c1ccccc1C(CCC(=O)C1=NS(=O)(=O)c2ccccc2N1)c1ncco1.O=C(CCC(c1ncco1)c1ccccc1I)C1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of 1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate?
The InChIKey is CECBEOALAOBLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6S.C20H16IN3O4S/c1-30-22(27)16-7-3-2-6-14(16)15(21-23-12-13-31-21)10-11-18(26)20-24-17-8-4-5-9-19(17)32(28,29)25-20;21-15-6-2-1-5-13(15)14(20-22-11-12-28-20)9-10-17(25)19-23-16-7-3-4-8-18(16)29(26,27)24-19/h2-9,12-13,15H,10-11H2,1H3,(H,24,25);1-8,11-12,14H,9-10H2,(H,23,24).
What are the key properties of 1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate?
1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate has a molecular weight of 974.81 g/mol, XLogP of 7.13, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate is sourced from PubChem (CID 163480450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).