2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide

C20H21N5O5S — CID 110509326

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide
SMILESCCCOc1c(OC)cc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O5S/c1-3-8-30-19-16(25(27)28)9-13(10-17(19)29-2)11-21-24-18(26)12-31-20-22-14-6-4-5-7-15(14)23-20/h4-7,9-11H,3,8,12H2,1-2H3,(H,22,23)(H,24,26)/b21-11-
InChIKeyCYZUFLMYVCKYJX-NHDPSOOVSA-N
MW443.49 g/mol
LogP3.51
Rot. Bonds10

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide (PubChem CID 110509326) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide
PubChem CID110509326
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide
SMILESCCCOc1c(OC)cc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O5S/c1-3-8-30-19-16(25(27)28)9-13(10-17(19)29-2)11-21-24-18(26)12-31-20-22-14-6-4-5-7-15(14)23-20/h4-7,9-11H,3,8,12H2,1-2H3,(H,22,23)(H,24,26)/b21-11-
InChIKeyCYZUFLMYVCKYJX-NHDPSOOVSA-N
XLogP3.51
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110509329
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 39756303
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 137020883
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]acetamide
CID 39756935
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110515301
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 110509319
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506861
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
CID 46300693
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506734
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300424

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide (CID 110509326) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide is CCCOc1c(OC)cc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide?
The InChIKey is CYZUFLMYVCKYJX-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-3-8-30-19-16(25(27)28)9-13(10-17(19)29-2)11-21-24-18(26)12-31-20-22-14-6-4-5-7-15(14)23-20/h4-7,9-11H,3,8,12H2,1-2H3,(H,22,23)(H,24,26)/b21-11-.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide has a molecular weight of 443.49 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 110509326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).