[2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate

C19H19N3O7S — CID 3819834

IUPAC[2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(C=NNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C19H19N3O7S/c1-27-17-9-14(5-8-16(17)29-19(24)28-2)10-20-21-18(23)12-30-11-13-3-6-15(7-4-13)22(25)26/h3-10H,11-12H2,1-2H3,(H,21,23)
InChIKeyCCSHNYUJTFIWJJ-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.13
Rot. Bonds9

About [2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate

[2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate (PubChem CID 3819834) has the molecular formula C19H19N3O7S and a molecular weight of 433.44 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate
PubChem CID3819834
Molecular FormulaC19H19N3O7S
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC Name[2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(C=NNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C19H19N3O7S/c1-27-17-9-14(5-8-16(17)29-19(24)28-2)10-20-21-18(23)12-30-11-13-3-6-15(7-4-13)22(25)26/h3-10H,11-12H2,1-2H3,(H,21,23)
InChIKeyCCSHNYUJTFIWJJ-UHFFFAOYSA-N
XLogP3.13
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3110517
[4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6876875
N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3990726
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 3512244
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3110497
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 5436380
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 1043431
2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 804807
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148
2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1153891
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
CID 74852654
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate?
The IUPAC name of [2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate (CID 3819834) is [2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate.
What is the SMILES notation for [2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate?
The canonical SMILES for [2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate is COC(=O)Oc1ccc(C=NNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of [2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate?
The InChIKey is CCSHNYUJTFIWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7S/c1-27-17-9-14(5-8-16(17)29-19(24)28-2)10-20-21-18(23)12-30-11-13-3-6-15(7-4-13)22(25)26/h3-10H,11-12H2,1-2H3,(H,21,23).
What are the key properties of [2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate?
[2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate has a molecular weight of 433.44 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate is sourced from PubChem (CID 3819834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).