1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one

C44H40N6O10S2 — CID 163938538

IUPAC1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one
SMILESCC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C(=O)CCC(c1ccccc1)c1ncco1)N2.CC(O)c1ccc2c(c1)S(=O)(=O)N=C(C(=O)CCC(c1ccccc1)c1ncco1)N2
InChIInChI=1S/C22H21N3O5S.C22H19N3O5S/c2*1-14(26)16-7-9-18-20(13-16)31(28,29)25-21(24-18)19(27)10-8-17(22-23-11-12-30-22)15-5-3-2-4-6-15/h2-7,9,11-14,17,26H,8,10H2,1H3,(H,24,25);2-7,9,11-13,17H,8,10H2,1H3,(H,24,25)
InChIKeyROYRCRLOHPXPNY-UHFFFAOYSA-N
MW876.97 g/mol
LogP6.99
Rot. Bonds14

About 1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one

1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one (PubChem CID 163938538) has the molecular formula C44H40N6O10S2 and a molecular weight of 876.97 g/mol. Its IUPAC name is 1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one
PubChem CID163938538
Molecular FormulaC44H40N6O10S2
Molecular Weight876.97 g/mol
Exact Mass876.22
IUPAC Name1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one
SMILESCC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C(=O)CCC(c1ccccc1)c1ncco1)N2.CC(O)c1ccc2c(c1)S(=O)(=O)N=C(C(=O)CCC(c1ccccc1)c1ncco1)N2
InChIInChI=1S/C22H21N3O5S.C22H19N3O5S/c2*1-14(26)16-7-9-18-20(13-16)31(28,29)25-21(24-18)19(27)10-8-17(22-23-11-12-30-22)15-5-3-2-4-6-15/h2-7,9,11-14,17,26H,8,10H2,1H3,(H,24,25);2-7,9,11-13,17H,8,10H2,1H3,(H,24,25)
InChIKeyROYRCRLOHPXPNY-UHFFFAOYSA-N
XLogP6.99
TPSA240.56 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.97
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one (CID 163938538) is 1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one is CC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C(=O)CCC(c1ccccc1)c1ncco1)N2.CC(O)c1ccc2c(c1)S(=O)(=O)N=C(C(=O)CCC(c1ccccc1)c1ncco1)N2.
What is the InChIKey of 1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one?
The InChIKey is ROYRCRLOHPXPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S.C22H19N3O5S/c2*1-14(26)16-7-9-18-20(13-16)31(28,29)25-21(24-18)19(27)10-8-17(22-23-11-12-30-22)15-5-3-2-4-6-15/h2-7,9,11-14,17,26H,8,10H2,1H3,(H,24,25);2-7,9,11-13,17H,8,10H2,1H3,(H,24,25).
What are the key properties of 1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one?
1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one has a molecular weight of 876.97 g/mol, XLogP of 6.99, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 163938538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).