N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide

C19H19BrN4O2S — CID 1185603

IUPACN-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)NN=Cc2ccc(OC)c(Br)c2)nc2ccccc21
InChIInChI=1S/C19H19BrN4O2S/c1-3-24-16-7-5-4-6-15(16)22-19(24)27-12-18(25)23-21-11-13-8-9-17(26-2)14(20)10-13/h4-11H,3,12H2,1-2H3,(H,23,25)
InChIKeyKYAUCHAPHIFSTA-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.07
Rot. Bonds7

About N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide

N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 1185603) has the molecular formula C19H19BrN4O2S and a molecular weight of 447.36 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID1185603
Molecular FormulaC19H19BrN4O2S
Molecular Weight447.36 g/mol
Exact Mass446.04
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)NN=Cc2ccc(OC)c(Br)c2)nc2ccccc21
InChIInChI=1S/C19H19BrN4O2S/c1-3-24-16-7-5-4-6-15(16)22-19(24)27-12-18(25)23-21-11-13-8-9-17(26-2)14(20)10-13/h4-11H,3,12H2,1-2H3,(H,23,25)
InChIKeyKYAUCHAPHIFSTA-UHFFFAOYSA-N
XLogP4.07
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.07
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

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 135987751
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5450407
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 136757744
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 5450693
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1354023
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135544865
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6884807
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3362860
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 10363356
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135558972
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 135641705
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136750584

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide (CID 1185603) is N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide is CCn1c(SCC(=O)NN=Cc2ccc(OC)c(Br)c2)nc2ccccc21.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is KYAUCHAPHIFSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S/c1-3-24-16-7-5-4-6-15(16)22-19(24)27-12-18(25)23-21-11-13-8-9-17(26-2)14(20)10-13/h4-11H,3,12H2,1-2H3,(H,23,25).
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 447.36 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 1185603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).