2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide

C20H18BrClN4OS — CID 126192130

IUPAC2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1c(/C=N\NC(=O)CSCc2ccccc2Br)c(Cl)nn1-c1ccccc1
InChIInChI=1S/C20H18BrClN4OS/c1-14-17(20(22)25-26(14)16-8-3-2-4-9-16)11-23-24-19(27)13-28-12-15-7-5-6-10-18(15)21/h2-11H,12-13H2,1H3,(H,24,27)/b23-11-
InChIKeyRUUITCYSQDUUDV-KSEXSDGBSA-N
MW477.82 g/mol
LogP4.98
Rot. Bonds7

About 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide

2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 126192130) has the molecular formula C20H18BrClN4OS and a molecular weight of 477.82 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID126192130
Molecular FormulaC20H18BrClN4OS
Molecular Weight477.82 g/mol
Exact Mass476.01
IUPAC Name2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1c(/C=N\NC(=O)CSCc2ccccc2Br)c(Cl)nn1-c1ccccc1
InChIInChI=1S/C20H18BrClN4OS/c1-14-17(20(22)25-26(14)16-8-3-2-4-9-16)11-23-24-19(27)13-28-12-15-7-5-6-10-18(15)21/h2-11H,12-13H2,1H3,(H,24,27)/b23-11-
InChIKeyRUUITCYSQDUUDV-KSEXSDGBSA-N
XLogP4.98
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.82
LogP ≤ 54.98
H-Bond Donors ≤ 51
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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 46300729
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 92850704
N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 92663333
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060694
N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 92663332
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 5441019
2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1000267
2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135624657
2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1237915
N-[(Z)-benzylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 5393530
2-(2-bromophenoxy)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 56663382
[4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6876875

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (CID 126192130) is 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is Cc1c(/C=N\NC(=O)CSCc2ccccc2Br)c(Cl)nn1-c1ccccc1.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is RUUITCYSQDUUDV-KSEXSDGBSA-N. The full InChI is InChI=1S/C20H18BrClN4OS/c1-14-17(20(22)25-26(14)16-8-3-2-4-9-16)11-23-24-19(27)13-28-12-15-7-5-6-10-18(15)21/h2-11H,12-13H2,1H3,(H,24,27)/b23-11-.
What are the key properties of 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 477.82 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 126192130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).