N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide

C28H23N5O7S — CID 4127728

IUPACN-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
SMILESO=C(NC(CSCc1ccccc1)C(=O)NN=Cc1c(O)ccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C28H23N5O7S/c34-26-11-10-19-8-4-5-9-23(19)24(26)15-29-31-28(36)25(17-41-16-18-6-2-1-3-7-18)30-27(35)20-12-21(32(37)38)14-22(13-20)33(39)40/h1-15,25,34H,16-17H2,(H,30,35)(H,31,36)
InChIKeyUUJHQNIGAGKLTL-UHFFFAOYSA-N
MW573.59 g/mol
LogP4.54
Rot. Bonds11

About N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide

N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide (PubChem CID 4127728) has the molecular formula C28H23N5O7S and a molecular weight of 573.59 g/mol. Its IUPAC name is N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
PubChem CID4127728
Molecular FormulaC28H23N5O7S
Molecular Weight573.59 g/mol
Exact Mass573.13
IUPAC NameN-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
SMILESO=C(NC(CSCc1ccccc1)C(=O)NN=Cc1c(O)ccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C28H23N5O7S/c34-26-11-10-19-8-4-5-9-23(19)24(26)15-29-31-28(36)25(17-41-16-18-6-2-1-3-7-18)30-27(35)20-12-21(32(37)38)14-22(13-20)33(39)40/h1-15,25,34H,16-17H2,(H,30,35)(H,31,36)
InChIKeyUUJHQNIGAGKLTL-UHFFFAOYSA-N
XLogP4.54
TPSA177.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.59
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Related Compounds

N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 92905454
N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 141317745
N-[3-benzylsulfanyl-1-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 4067915
methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate
CID 92905462
N-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 3901025
N-[3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 5368515
N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 42587723
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylacetamide
CID 135679666
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[(4-nitrobenzoyl)amino]benzamide
CID 135567648
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 135716656
(2R)-2-hydroxy-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylacetamide
CID 135832660
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-phenylbenzamide
CID 135472549

Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide (CID 4127728) is N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide is O=C(NC(CSCc1ccccc1)C(=O)NN=Cc1c(O)ccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide?
The InChIKey is UUJHQNIGAGKLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O7S/c34-26-11-10-19-8-4-5-9-23(19)24(26)15-29-31-28(36)25(17-41-16-18-6-2-1-3-7-18)30-27(35)20-12-21(32(37)38)14-22(13-20)33(39)40/h1-15,25,34H,16-17H2,(H,30,35)(H,31,36).
What are the key properties of N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide?
N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide has a molecular weight of 573.59 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 4127728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).