2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate

C14H18N3O5S- — CID 8978984

IUPAC2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate
SMILESCOCCNC(=S)N/N=C\c1ccc(OC)c(OC)c1C(=O)[O-]
InChIInChI=1S/C14H19N3O5S/c1-20-7-6-15-14(23)17-16-8-9-4-5-10(21-2)12(22-3)11(9)13(18)19/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H2,15,17,23)/p-1/b16-8-
InChIKeyYEXYAUJIVGYFQC-PXNMLYILSA-M
MW340.38 g/mol
LogP-0.49
Rot. Bonds8

About 2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate

2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate (PubChem CID 8978984) has the molecular formula C14H18N3O5S- and a molecular weight of 340.38 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate.

Molecular Properties

Compound Name2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate
PubChem CID8978984
Molecular FormulaC14H18N3O5S-
Molecular Weight340.38 g/mol
Exact Mass340.10
IUPAC Name2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate
SMILESCOCCNC(=S)N/N=C\c1ccc(OC)c(OC)c1C(=O)[O-]
InChIInChI=1S/C14H19N3O5S/c1-20-7-6-15-14(23)17-16-8-9-4-5-10(21-2)12(22-3)11(9)13(18)19/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H2,15,17,23)/p-1/b16-8-
InChIKeyYEXYAUJIVGYFQC-PXNMLYILSA-M
XLogP-0.49
TPSA104.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate
CID 8979284
2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate
CID 8979058
2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 8001644
6-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoate
CID 4519390
1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 4056507
6-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoate
CID 8979033
2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid
CID 8978898
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135612508
1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 5237281
2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate
CID 8981850
4-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate
CID 54724958

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate?
The IUPAC name of 2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate (CID 8978984) is 2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate.
What is the SMILES notation for 2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate?
The canonical SMILES for 2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate is COCCNC(=S)N/N=C\c1ccc(OC)c(OC)c1C(=O)[O-].
What is the InChIKey of 2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate?
The InChIKey is YEXYAUJIVGYFQC-PXNMLYILSA-M. The full InChI is InChI=1S/C14H19N3O5S/c1-20-7-6-15-14(23)17-16-8-9-4-5-10(21-2)12(22-3)11(9)13(18)19/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H2,15,17,23)/p-1/b16-8-.
What are the key properties of 2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate?
2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate has a molecular weight of 340.38 g/mol, XLogP of -0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate is sourced from PubChem (CID 8978984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).