[2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate

C20H24N4O5S — CID 5235420

IUPAC[2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(C=NNC(=S)NCCN2CCOCC2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C20H24N4O5S/c1-26-18-13-15(4-5-16(18)29-19(25)17-3-2-10-28-17)14-22-23-20(30)21-6-7-24-8-11-27-12-9-24/h2-5,10,13-14H,6-9,11-12H2,1H3,(H2,21,23,30)
InChIKeyLKDXORVYEPNMHJ-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.64
Rot. Bonds8

About [2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate

[2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate (PubChem CID 5235420) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is [2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
PubChem CID5235420
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name[2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(C=NNC(=S)NCCN2CCOCC2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C20H24N4O5S/c1-26-18-13-15(4-5-16(18)29-19(25)17-3-2-10-28-17)14-22-23-20(30)21-6-7-24-8-11-27-12-9-24/h2-5,10,13-14H,6-9,11-12H2,1H3,(H2,21,23,30)
InChIKeyLKDXORVYEPNMHJ-UHFFFAOYSA-N
XLogP1.64
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.64
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)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 6251288
[4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 6058584
[2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate
CID 9411660
[2-methoxy-4-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 8900780
1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411675
[4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5340684
1-(2-morpholin-4-ylethyl)-3-[(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 2369734
1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508421
[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] furan-2-carboxylate
CID 23789735
4-[(2Z)-2-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 9013237
1-(3-morpholin-4-ylpropyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9411247
[2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6910011

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate (CID 5235420) is [2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate is COc1cc(C=NNC(=S)NCCN2CCOCC2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
The InChIKey is LKDXORVYEPNMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-26-18-13-15(4-5-16(18)29-19(25)17-3-2-10-28-17)14-22-23-20(30)21-6-7-24-8-11-27-12-9-24/h2-5,10,13-14H,6-9,11-12H2,1H3,(H2,21,23,30).
What are the key properties of [2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
[2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 5235420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).