[4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

C19H19ClN2O5S — CID 6078379

IUPAC[4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(/C=N\NC(=O)CCSc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H19ClN2O5S/c1-25-17-11-13(3-8-16(17)27-19(24)26-2)12-21-22-18(23)9-10-28-15-6-4-14(20)5-7-15/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)/b21-12-
InChIKeyHGDZJBPGITYBPX-MTJSOVHGSA-N
MW422.89 g/mol
LogP4.13
Rot. Bonds8

About [4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

[4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (PubChem CID 6078379) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is [4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
PubChem CID6078379
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Name[4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(/C=N\NC(=O)CCSc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H19ClN2O5S/c1-25-17-11-13(3-8-16(17)27-19(24)26-2)12-21-22-18(23)9-10-28-15-6-4-14(20)5-7-15/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)/b21-12-
InChIKeyHGDZJBPGITYBPX-MTJSOVHGSA-N
XLogP4.13
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]propanamide
CID 6321970
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-phenylsulfanylpropanamide
CID 5047472
[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 1180428
[4-[[[4-[2-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4110059
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methoxy-4-methylphenyl)methylideneamino]acetamide
CID 5393653
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
CID 126191634
3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 8022981
N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126126416
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126137795
[2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate
CID 126116620
4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126222728
[4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 4233544

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The IUPAC name of [4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (CID 6078379) is [4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.
What is the SMILES notation for [4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The canonical SMILES for [4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is COC(=O)Oc1ccc(/C=N\NC(=O)CCSc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of [4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The InChIKey is HGDZJBPGITYBPX-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c1-25-17-11-13(3-8-16(17)27-19(24)26-2)12-21-22-18(23)9-10-28-15-6-4-14(20)5-7-15/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)/b21-12-.
What are the key properties of [4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
[4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate has a molecular weight of 422.89 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is sourced from PubChem (CID 6078379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).