[2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate

C23H27N3O6S — CID 3888767

IUPAC[2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2ccc(C=NNC(=S)NCC3CCCO3)cc2OC)c1
InChIInChI=1S/C23H27N3O6S/c1-28-18-10-16(11-19(12-18)29-2)22(27)32-20-7-6-15(9-21(20)30-3)13-25-26-23(33)24-14-17-5-4-8-31-17/h6-7,9-13,17H,4-5,8,14H2,1-3H3,(H2,24,26,33)
InChIKeySGIIJLXRDXZKGK-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.91
Rot. Bonds9

About [2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate

[2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate (PubChem CID 3888767) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is [2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate
PubChem CID3888767
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name[2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2ccc(C=NNC(=S)NCC3CCCO3)cc2OC)c1
InChIInChI=1S/C23H27N3O6S/c1-28-18-10-16(11-19(12-18)29-2)22(27)32-20-7-6-15(9-21(20)30-3)13-25-26-23(33)24-14-17-5-4-8-31-17/h6-7,9-13,17H,4-5,8,14H2,1-3H3,(H2,24,26,33)
InChIKeySGIIJLXRDXZKGK-UHFFFAOYSA-N
XLogP2.91
TPSA99.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 8900780
[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 3968438
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9409736
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5457272
1-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3884950
1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5224152
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135702262
1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410249
[4-[(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 4562133
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135606352
1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733273
1-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9411058

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate (CID 3888767) is [2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)Oc2ccc(C=NNC(=S)NCC3CCCO3)cc2OC)c1.
What is the InChIKey of [2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate?
The InChIKey is SGIIJLXRDXZKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-28-18-10-16(11-19(12-18)29-2)22(27)32-20-7-6-15(9-21(20)30-3)13-25-26-23(33)24-14-17-5-4-8-31-17/h6-7,9-13,17H,4-5,8,14H2,1-3H3,(H2,24,26,33).
What are the key properties of [2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate?
[2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate has a molecular weight of 473.55 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 3888767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).