methyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate

C19H18N4O3S — CID 1185074

IUPACmethyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)CSc2nc3ccccc3n2C)cc1
InChIInChI=1S/C19H18N4O3S/c1-23-16-6-4-3-5-15(16)21-19(23)27-12-17(24)22-20-11-13-7-9-14(10-8-13)18(25)26-2/h3-11H,12H2,1-2H3,(H,22,24)
InChIKeyWKWILJCKIDOVPR-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.60
Rot. Bonds6

About methyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate

methyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate (PubChem CID 1185074) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is methyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
PubChem CID1185074
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Namemethyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)CSc2nc3ccccc3n2C)cc1
InChIInChI=1S/C19H18N4O3S/c1-23-16-6-4-3-5-15(16)21-19(23)27-12-17(24)22-20-11-13-7-9-14(10-8-13)18(25)26-2/h3-11H,12H2,1-2H3,(H,22,24)
InChIKeyWKWILJCKIDOVPR-UHFFFAOYSA-N
XLogP2.60
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(4-chlorophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1354657
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1354023
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[(3-methylphenyl)methylideneamino]acetamide
CID 744970
N-[(Z)-(3-chlorophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 5450385
N-[(E)-furan-2-ylmethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 5344429
N-[(2-ethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1354019
methyl 4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]benzoate
CID 5400623
N-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 110504809
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 136757749
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 6326506
4-[(Z)-[[2-(1-methylbenzimidazol-2-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 29171729
4-[(E)-[[2-(1-methylbenzimidazol-2-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 18267442

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate (CID 1185074) is methyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(C=NNC(=O)CSc2nc3ccccc3n2C)cc1.
What is the InChIKey of methyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is WKWILJCKIDOVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-23-16-6-4-3-5-15(16)21-19(23)27-12-17(24)22-20-11-13-7-9-14(10-8-13)18(25)26-2/h3-11H,12H2,1-2H3,(H,22,24).
What are the key properties of methyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate?
methyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 382.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 1185074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).