3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid

C25H20ClN3O3S — CID 126217163

IUPAC3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid
SMILESO=C(CSc1ccc(Cl)cc1)N/N=C\c1cn(Cc2cccc(C(=O)O)c2)c2ccccc12
InChIInChI=1S/C25H20ClN3O3S/c26-20-8-10-21(11-9-20)33-16-24(30)28-27-13-19-15-29(23-7-2-1-6-22(19)23)14-17-4-3-5-18(12-17)25(31)32/h1-13,15H,14,16H2,(H,28,30)(H,31,32)/b27-13-
InChIKeyLZBWUUFMZWAZHC-WKIKZPBSSA-N
MW477.97 g/mol
LogP5.28
Rot. Bonds8

About 3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid

3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid (PubChem CID 126217163) has the molecular formula C25H20ClN3O3S and a molecular weight of 477.97 g/mol. Its IUPAC name is 3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid
PubChem CID126217163
Molecular FormulaC25H20ClN3O3S
Molecular Weight477.97 g/mol
Exact Mass477.09
IUPAC Name3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid
SMILESO=C(CSc1ccc(Cl)cc1)N/N=C\c1cn(Cc2cccc(C(=O)O)c2)c2ccccc12
InChIInChI=1S/C25H20ClN3O3S/c26-20-8-10-21(11-9-20)33-16-24(30)28-27-13-19-15-29(23-7-2-1-6-22(19)23)14-17-4-3-5-18(12-17)25(31)32/h1-13,15H,14,16H2,(H,28,30)(H,31,32)/b27-13-
InChIKeyLZBWUUFMZWAZHC-WKIKZPBSSA-N
XLogP5.28
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 55.28
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'}

Analyze 3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide
CID 126220780
methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126207824
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 5458107
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-cyanoacetamide
CID 5414915
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-naphthalen-1-ylsulfanylacetamide
CID 5075051
4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 21379735
2-(4-chloroanilino)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126369473
N-[(Z)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 92847108
2-(4-chlorophenyl)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126149478
N-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-morpholin-4-ylacetamide
CID 3708342
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide
CID 51393753
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,2-diphenylacetamide
CID 23476926

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid (CID 126217163) is 3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid is O=C(CSc1ccc(Cl)cc1)N/N=C\c1cn(Cc2cccc(C(=O)O)c2)c2ccccc12.
What is the InChIKey of 3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid?
The InChIKey is LZBWUUFMZWAZHC-WKIKZPBSSA-N. The full InChI is InChI=1S/C25H20ClN3O3S/c26-20-8-10-21(11-9-20)33-16-24(30)28-27-13-19-15-29(23-7-2-1-6-22(19)23)14-17-4-3-5-18(12-17)25(31)32/h1-13,15H,14,16H2,(H,28,30)(H,31,32)/b27-13-.
What are the key properties of 3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid?
3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid has a molecular weight of 477.97 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 126217163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).