2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid

C16H12ClN3O5S — CID 41016971

IUPAC2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(/C=N\NC(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O5S/c17-12-4-2-11(3-5-12)16(23)19-18-8-10-1-6-14(26-9-15(21)22)13(7-10)20(24)25/h1-8H,9H2,(H,19,23)(H,21,22)/b18-8-
InChIKeyZSEXZFWVYATRTE-LSCVHKIXSA-N
MW393.81 g/mol
LogP3.19
Rot. Bonds7

About 2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid

2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid (PubChem CID 41016971) has the molecular formula C16H12ClN3O5S and a molecular weight of 393.81 g/mol. Its IUPAC name is 2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid
PubChem CID41016971
Molecular FormulaC16H12ClN3O5S
Molecular Weight393.81 g/mol
Exact Mass393.02
IUPAC Name2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(/C=N\NC(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O5S/c17-12-4-2-11(3-5-12)16(23)19-18-8-10-1-6-14(26-9-15(21)22)13(7-10)20(24)25/h1-8H,9H2,(H,19,23)(H,21,22)/b18-8-
InChIKeyZSEXZFWVYATRTE-LSCVHKIXSA-N
XLogP3.19
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 53.19
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
CID 39367831
4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 39367805
4-chloro-N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]benzamide
CID 51712109
2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
CID 597325
N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]pyridine-3-carboxamide
CID 6112984
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]benzamide
CID 693438
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6435601
3-chloro-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 9174858
N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide
CID 126196239
4-chloro-N-[2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6062749
4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4027376

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid (CID 41016971) is 2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid is O=C(O)CSc1ccc(/C=N\NC(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid?
The InChIKey is ZSEXZFWVYATRTE-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H12ClN3O5S/c17-12-4-2-11(3-5-12)16(23)19-18-8-10-1-6-14(26-9-15(21)22)13(7-10)20(24)25/h1-8H,9H2,(H,19,23)(H,21,22)/b18-8-.
What are the key properties of 2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid?
2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid has a molecular weight of 393.81 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid is sourced from PubChem (CID 41016971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).