N-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide

C27H28N4O5S — CID 3635475

IUPACN-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide
SMILESCC(C)Oc1ccc(C=NNC(=O)C(CSCc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H28N4O5S/c1-19(2)36-24-14-8-20(9-15-24)16-28-30-27(33)25(18-37-17-21-6-4-3-5-7-21)29-26(32)22-10-12-23(13-11-22)31(34)35/h3-16,19,25H,17-18H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyZZKJKSIVYUCQBO-UHFFFAOYSA-N
MW520.61 g/mol
LogP4.56
Rot. Bonds12

About N-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide

N-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide (PubChem CID 3635475) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide
PubChem CID3635475
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC NameN-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide
SMILESCC(C)Oc1ccc(C=NNC(=O)C(CSCc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H28N4O5S/c1-19(2)36-24-14-8-20(9-15-24)16-28-30-27(33)25(18-37-17-21-6-4-3-5-7-21)29-26(32)22-10-12-23(13-11-22)31(34)35/h3-16,19,25H,17-18H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyZZKJKSIVYUCQBO-UHFFFAOYSA-N
XLogP4.56
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide (CID 3635475) is N-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide is CC(C)Oc1ccc(C=NNC(=O)C(CSCc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide?
The InChIKey is ZZKJKSIVYUCQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-19(2)36-24-14-8-20(9-15-24)16-28-30-27(33)25(18-37-17-21-6-4-3-5-7-21)29-26(32)22-10-12-23(13-11-22)31(34)35/h3-16,19,25H,17-18H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of N-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide?
N-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide has a molecular weight of 520.61 g/mol, XLogP of 4.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 3635475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).