2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide

C22H19ClN4OS2 — CID 3716572

IUPAC2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1C=NNC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4OS2/c1-15-10-11-29-20(15)12-24-26-21(28)14-30-22-25-18-4-2-3-5-19(18)27(22)13-16-6-8-17(23)9-7-16/h2-12H,13-14H2,1H3,(H,26,28)
InChIKeyLKGWOQQOOYQCAN-UHFFFAOYSA-N
MW455.01 g/mol
LogP5.35
Rot. Bonds7

About 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide

2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 3716572) has the molecular formula C22H19ClN4OS2 and a molecular weight of 455.01 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
PubChem CID3716572
Molecular FormulaC22H19ClN4OS2
Molecular Weight455.01 g/mol
Exact Mass454.07
IUPAC Name2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1C=NNC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4OS2/c1-15-10-11-29-20(15)12-24-26-21(28)14-30-22-25-18-4-2-3-5-19(18)27(22)13-16-6-8-17(23)9-7-16/h2-12H,13-14H2,1H3,(H,26,28)
InChIKeyLKGWOQQOOYQCAN-UHFFFAOYSA-N
XLogP5.35
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.01
LogP ≤ 55.35
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135598997
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 3333565
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 3717247
2-(2-methylbenzimidazol-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 7387968
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide
CID 3598548
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 9121577
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 1417747
methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 43814545
2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4227291
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3362860
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6886761
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
CID 5344448

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide (CID 3716572) is 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide is Cc1ccsc1C=NNC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?
The InChIKey is LKGWOQQOOYQCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS2/c1-15-10-11-29-20(15)12-24-26-21(28)14-30-22-25-18-4-2-3-5-19(18)27(22)13-16-6-8-17(23)9-7-16/h2-12H,13-14H2,1H3,(H,26,28).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 455.01 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 3716572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).