ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate

C29H40N4O5S — CID 152926291

IUPACethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate
SMILESCC/N=C/C(CCC(CC(=O)OCC)c1ccc(C)c(CN2C[C@@H](CC)Oc3ccccc3S2(=O)=O)c1)=NN
InChIInChI=1S/C29H40N4O5S/c1-5-26-20-33(39(35,36)28-11-9-8-10-27(28)38-26)19-24-16-22(13-12-21(24)4)23(17-29(34)37-7-3)14-15-25(32-30)18-31-6-2/h8-13,16,18,23,26H,5-7,14-15,17,19-20,30H2,1-4H3/b31-18+,32-25?/t23?,26-/m1/s1
InChIKeyXDVVQMIZKYMSGA-JWWYVUDTSA-N
MW556.73 g/mol
LogP4.58
Rot. Bonds12

About ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate

ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate (PubChem CID 152926291) has the molecular formula C29H40N4O5S and a molecular weight of 556.73 g/mol. Its IUPAC name is ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate
PubChem CID152926291
Molecular FormulaC29H40N4O5S
Molecular Weight556.73 g/mol
Exact Mass556.27
IUPAC Nameethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate
SMILESCC/N=C/C(CCC(CC(=O)OCC)c1ccc(C)c(CN2C[C@@H](CC)Oc3ccccc3S2(=O)=O)c1)=NN
InChIInChI=1S/C29H40N4O5S/c1-5-26-20-33(39(35,36)28-11-9-8-10-27(28)38-26)19-24-16-22(13-12-21(24)4)23(17-29(34)37-7-3)14-15-25(32-30)18-31-6-2/h8-13,16,18,23,26H,5-7,14-15,17,19-20,30H2,1-4H3/b31-18+,32-25?/t23?,26-/m1/s1
InChIKeyXDVVQMIZKYMSGA-JWWYVUDTSA-N
XLogP4.58
TPSA123.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.73
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate?
The IUPAC name of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate (CID 152926291) is ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate.
What is the SMILES notation for ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate?
The canonical SMILES for ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate is CC/N=C/C(CCC(CC(=O)OCC)c1ccc(C)c(CN2C[C@@H](CC)Oc3ccccc3S2(=O)=O)c1)=NN.
What is the InChIKey of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate?
The InChIKey is XDVVQMIZKYMSGA-JWWYVUDTSA-N. The full InChI is InChI=1S/C29H40N4O5S/c1-5-26-20-33(39(35,36)28-11-9-8-10-27(28)38-26)19-24-16-22(13-12-21(24)4)23(17-29(34)37-7-3)14-15-25(32-30)18-31-6-2/h8-13,16,18,23,26H,5-7,14-15,17,19-20,30H2,1-4H3/b31-18+,32-25?/t23?,26-/m1/s1.
What are the key properties of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate?
ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate has a molecular weight of 556.73 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate is sourced from PubChem (CID 152926291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).