4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate

C25H23ClN4O4S — CID 1385625

IUPAC4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate
SMILESCOc1cc(C=NNC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2Cl)cc(OC)c1[O-]
InChIInChI=1S/C25H23ClN4O4S/c1-33-21-11-16(12-22(34-2)24(21)32)13-27-29-23(31)15-35-25-28-19-9-5-6-10-20(19)30(25)14-17-7-3-4-8-18(17)26/h3-13H,14-15H2,1-2H3,(H2,27,29,31,32)
InChIKeyBTIHSOYHYNSKAN-UHFFFAOYSA-N
MW511.00 g/mol
LogP3.49
Rot. Bonds9

About 4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate

4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate (PubChem CID 1385625) has the molecular formula C25H23ClN4O4S and a molecular weight of 511.00 g/mol. Its IUPAC name is 4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate.

Molecular Properties

Compound Name4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate
PubChem CID1385625
Molecular FormulaC25H23ClN4O4S
Molecular Weight511.00 g/mol
Exact Mass510.11
IUPAC Name4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate
SMILESCOc1cc(C=NNC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2Cl)cc(OC)c1[O-]
InChIInChI=1S/C25H23ClN4O4S/c1-33-21-11-16(12-22(34-2)24(21)32)13-27-29-23(31)15-35-25-28-19-9-5-6-10-20(19)30(25)14-17-7-3-4-8-18(17)26/h3-13H,14-15H2,1-2H3,(H2,27,29,31,32)
InChIKeyBTIHSOYHYNSKAN-UHFFFAOYSA-N
XLogP3.49
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 53.49
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 44661137
2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135632126
2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135615167
2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 135889736
2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 44659179
2-ethoxy-6-[[[2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 3644755
N-[(Z)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 126218836
4-[[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate
CID 3576739
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 137020883
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 135609448
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300424
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135558972

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate?
The IUPAC name of 4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate (CID 1385625) is 4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate.
What is the SMILES notation for 4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate?
The canonical SMILES for 4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate is COc1cc(C=NNC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2Cl)cc(OC)c1[O-].
What is the InChIKey of 4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate?
The InChIKey is BTIHSOYHYNSKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S/c1-33-21-11-16(12-22(34-2)24(21)32)13-27-29-23(31)15-35-25-28-19-9-5-6-10-20(19)30(25)14-17-7-3-4-8-18(17)26/h3-13H,14-15H2,1-2H3,(H2,27,29,31,32).
What are the key properties of 4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate?
4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate has a molecular weight of 511.00 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate is sourced from PubChem (CID 1385625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).