sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate

C20H26N3NaO4S — CID 23680470

IUPACsodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate
SMILESC[C@@H]1OC[C@H](C/C=C\CCCC(=O)[O-])[C@H](/C=N/NC(=S)Nc2ccccc2)O1.[Na+]
InChIInChI=1S/C20H27N3O4S.Na/c1-15-26-14-16(9-5-2-3-8-12-19(24)25)18(27-15)13-21-23-20(28)22-17-10-6-4-7-11-17;/h2,4-7,10-11,13,15-16,18H,3,8-9,12,14H2,1H3,(H,24,25)(H2,22,23,28);/q;+1/p-1/b5-2-,21-13+;/t15-,16+,18+;/m1./s1
InChIKeyPONGHZILAQIURJ-RPKSWYHFSA-M
MW427.50 g/mol
LogP-0.79
Rot. Bonds9

About sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate

sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate (PubChem CID 23680470) has the molecular formula C20H26N3NaO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate.

Molecular Properties

Compound Namesodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate
PubChem CID23680470
Molecular FormulaC20H26N3NaO4S
Molecular Weight427.50 g/mol
Exact Mass427.15
IUPAC Namesodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate
SMILESC[C@@H]1OC[C@H](C/C=C\CCCC(=O)[O-])[C@H](/C=N/NC(=S)Nc2ccccc2)O1.[Na+]
InChIInChI=1S/C20H27N3O4S.Na/c1-15-26-14-16(9-5-2-3-8-12-19(24)25)18(27-15)13-21-23-20(28)22-17-10-6-4-7-11-17;/h2,4-7,10-11,13,15-16,18H,3,8-9,12,14H2,1H3,(H,24,25)(H2,22,23,28);/q;+1/p-1/b5-2-,21-13+;/t15-,16+,18+;/m1./s1
InChIKeyPONGHZILAQIURJ-RPKSWYHFSA-M
XLogP-0.79
TPSA95.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate?
The IUPAC name of sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate (CID 23680470) is sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate.
What is the SMILES notation for sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate?
The canonical SMILES for sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate is C[C@@H]1OC[C@H](C/C=C\CCCC(=O)[O-])[C@H](/C=N/NC(=S)Nc2ccccc2)O1.[Na+].
What is the InChIKey of sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate?
The InChIKey is PONGHZILAQIURJ-RPKSWYHFSA-M. The full InChI is InChI=1S/C20H27N3O4S.Na/c1-15-26-14-16(9-5-2-3-8-12-19(24)25)18(27-15)13-21-23-20(28)22-17-10-6-4-7-11-17;/h2,4-7,10-11,13,15-16,18H,3,8-9,12,14H2,1H3,(H,24,25)(H2,22,23,28);/q;+1/p-1/b5-2-,21-13+;/t15-,16+,18+;/m1./s1.
What are the key properties of sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate?
sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate has a molecular weight of 427.50 g/mol, XLogP of -0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate is sourced from PubChem (CID 23680470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).