2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate

C16H13BrN3O4S- — CID 6967325

IUPAC2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESO=C(CSCc1ccccc1Br)N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H14BrN3O4S/c17-14-4-2-1-3-11(14)9-25-10-16(22)19-18-8-12-7-13(20(23)24)5-6-15(12)21/h1-8,21H,9-10H2,(H,19,22)/p-1/b18-8-
InChIKeyAGCLJBLHQPFQTR-LSCVHKIXSA-M
MW423.27 g/mol
LogP2.81
Rot. Bonds7

About 2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate

2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate (PubChem CID 6967325) has the molecular formula C16H13BrN3O4S- and a molecular weight of 423.27 g/mol. Its IUPAC name is 2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate
PubChem CID6967325
Molecular FormulaC16H13BrN3O4S-
Molecular Weight423.27 g/mol
Exact Mass421.98
IUPAC Name2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESO=C(CSCc1ccccc1Br)N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H14BrN3O4S/c17-14-4-2-1-3-11(14)9-25-10-16(22)19-18-8-12-7-13(20(23)24)5-6-15(12)21/h1-8,21H,9-10H2,(H,19,22)/p-1/b18-8-
InChIKeyAGCLJBLHQPFQTR-LSCVHKIXSA-M
XLogP2.81
TPSA107.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397
2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135624657
2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6996693
2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide
CID 126003341
2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 689763
2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7290533
2-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7073727
2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6998777
2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1237915
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060694
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 92850704
2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1000267

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate (CID 6967325) is 2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate is O=C(CSCc1ccccc1Br)N/N=C\c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The InChIKey is AGCLJBLHQPFQTR-LSCVHKIXSA-M. The full InChI is InChI=1S/C16H14BrN3O4S/c17-14-4-2-1-3-11(14)9-25-10-16(22)19-18-8-12-7-13(20(23)24)5-6-15(12)21/h1-8,21H,9-10H2,(H,19,22)/p-1/b18-8-.
What are the key properties of 2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate has a molecular weight of 423.27 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 6967325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).