N-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide

C22H20BrN3O3S — CID 171978925

IUPACN-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide
SMILESO=C(NC(CSCc1ccccc1)C(=O)N/N=C/c1ccco1)c1ccccc1Br
InChIInChI=1S/C22H20BrN3O3S/c23-19-11-5-4-10-18(19)21(27)25-20(15-30-14-16-7-2-1-3-8-16)22(28)26-24-13-17-9-6-12-29-17/h1-13,20H,14-15H2,(H,25,27)(H,26,28)/b24-13+
InChIKeyILMRFINTUUWIEG-ZMOGYAJESA-N
MW486.39 g/mol
LogP4.22
Rot. Bonds9

About N-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide

N-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide (PubChem CID 171978925) has the molecular formula C22H20BrN3O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is N-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide
PubChem CID171978925
Molecular FormulaC22H20BrN3O3S
Molecular Weight486.39 g/mol
Exact Mass485.04
IUPAC NameN-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide
SMILESO=C(NC(CSCc1ccccc1)C(=O)N/N=C/c1ccco1)c1ccccc1Br
InChIInChI=1S/C22H20BrN3O3S/c23-19-11-5-4-10-18(19)21(27)25-20(15-30-14-16-7-2-1-3-8-16)22(28)26-24-13-17-9-6-12-29-17/h1-13,20H,14-15H2,(H,25,27)(H,26,28)/b24-13+
InChIKeyILMRFINTUUWIEG-ZMOGYAJESA-N
XLogP4.22
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide
CID 171978962
N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide
CID 171979203
N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide
CID 46501155
tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 56933869
N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 92905454
[(E)-furan-2-ylmethylideneamino]carbamic acid
CID 23219991
N-[(Z)-furan-2-ylmethylideneamino]-2-methylbenzamide
CID 5411378
(2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide
CID 7258555
2-anilino-N-(furan-2-ylmethylideneamino)acetamide
CID 3757182
2-bromo-N-[1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 3978126
N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 4127728
N-[(E)-furan-2-ylmethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 6877510

Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide?
The IUPAC name of N-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide (CID 171978925) is N-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide.
What is the SMILES notation for N-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide?
The canonical SMILES for N-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide is O=C(NC(CSCc1ccccc1)C(=O)N/N=C/c1ccco1)c1ccccc1Br.
What is the InChIKey of N-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide?
The InChIKey is ILMRFINTUUWIEG-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H20BrN3O3S/c23-19-11-5-4-10-18(19)21(27)25-20(15-30-14-16-7-2-1-3-8-16)22(28)26-24-13-17-9-6-12-29-17/h1-13,20H,14-15H2,(H,25,27)(H,26,28)/b24-13+.
What are the key properties of N-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide?
N-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide has a molecular weight of 486.39 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide is sourced from PubChem (CID 171978925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).