[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C23H17ClN4O3S — CID 94844750

IUPAC[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(CSc1nc2ccccc2[nH]1)N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClN4O3S/c24-17-9-7-16(8-10-17)22(30)31-18-11-5-15(6-12-18)13-25-28-21(29)14-32-23-26-19-3-1-2-4-20(19)27-23/h1-13H,14H2,(H,26,27)(H,28,29)/b25-13-
InChIKeyMAPUWMDXOJRXOI-MXAYSNPKSA-N
MW464.93 g/mol
LogP4.68
Rot. Bonds7

About [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 94844750) has the molecular formula C23H17ClN4O3S and a molecular weight of 464.93 g/mol. Its IUPAC name is [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID94844750
Molecular FormulaC23H17ClN4O3S
Molecular Weight464.93 g/mol
Exact Mass464.07
IUPAC Name[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(CSc1nc2ccccc2[nH]1)N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClN4O3S/c24-17-9-7-16(8-10-17)22(30)31-18-11-5-15(6-12-18)13-25-28-21(29)14-32-23-26-19-3-1-2-4-20(19)27-23/h1-13H,14H2,(H,26,27)(H,28,29)/b25-13-
InChIKeyMAPUWMDXOJRXOI-MXAYSNPKSA-N
XLogP4.68
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate with MolForge

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Related Compounds

propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
CID 46300570
[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5139439
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 136786937
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865120
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 1363976
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089
[4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3965877
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 696957
[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 126030578
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 39757015
[4-[(3-phenylpropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3536655

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 94844750) is [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(CSc1nc2ccccc2[nH]1)N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is MAPUWMDXOJRXOI-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H17ClN4O3S/c24-17-9-7-16(8-10-17)22(30)31-18-11-5-15(6-12-18)13-25-28-21(29)14-32-23-26-19-3-1-2-4-20(19)27-23/h1-13H,14H2,(H,26,27)(H,28,29)/b25-13-.
What are the key properties of [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 464.93 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 94844750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).