[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate

C25H22N4O4S — CID 126030578

IUPAC[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
SMILESCOc1cc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C25H22N4O4S/c1-16-6-5-7-18(12-16)24(31)33-21-11-10-17(13-22(21)32-2)14-26-29-23(30)15-34-25-27-19-8-3-4-9-20(19)28-25/h3-14H,15H2,1-2H3,(H,27,28)(H,29,30)/b26-14-
InChIKeyGPNDWTBMMLGFTA-WGARJPEWSA-N
MW474.54 g/mol
LogP4.34
Rot. Bonds8

About [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate

[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate (PubChem CID 126030578) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
PubChem CID126030578
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
SMILESCOc1cc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C25H22N4O4S/c1-16-6-5-7-18(12-16)24(31)33-21-11-10-17(13-22(21)32-2)14-26-29-23(30)15-34-25-27-19-8-3-4-9-20(19)28-25/h3-14H,15H2,1-2H3,(H,27,28)(H,29,30)/b26-14-
InChIKeyGPNDWTBMMLGFTA-WGARJPEWSA-N
XLogP4.34
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 39756303
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300424
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300427
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 137020883
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1365966
[4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 1001796
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]acetamide
CID 39756935
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110509329
propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
CID 46300570
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
CID 46300693

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate?
The IUPAC name of [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate (CID 126030578) is [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate is COc1cc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)ccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate?
The InChIKey is GPNDWTBMMLGFTA-WGARJPEWSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-16-6-5-7-18(12-16)24(31)33-21-11-10-17(13-22(21)32-2)14-26-29-23(30)15-34-25-27-19-8-3-4-9-20(19)28-25/h3-14H,15H2,1-2H3,(H,27,28)(H,29,30)/b26-14-.
What are the key properties of [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate?
[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate has a molecular weight of 474.54 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 126030578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).