N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide

C26H26N4O2S — CID 5229039

IUPACN-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
SMILESCCCCOc1ccc(C=NN/C(=N\c2ccccc2)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C26H26N4O2S/c1-3-4-16-32-22-15-14-19(17-23(22)31-2)18-27-30-25(28-20-10-6-5-7-11-20)26-29-21-12-8-9-13-24(21)33-26/h5-15,17-18H,3-4,16H2,1-2H3,(H,28,30)
InChIKeyLPLKQAHFIKZNIL-UHFFFAOYSA-N
MW458.59 g/mol
LogP6.19
Rot. Bonds9

About N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide

N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide (PubChem CID 5229039) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide.

Molecular Properties

Compound NameN-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
PubChem CID5229039
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC NameN-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
SMILESCCCCOc1ccc(C=NN/C(=N\c2ccccc2)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C26H26N4O2S/c1-3-4-16-32-22-15-14-19(17-23(22)31-2)18-27-30-25(28-20-10-6-5-7-11-20)26-29-21-12-8-9-13-24(21)33-26/h5-15,17-18H,3-4,16H2,1-2H3,(H,28,30)
InChIKeyLPLKQAHFIKZNIL-UHFFFAOYSA-N
XLogP6.19
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 6307723
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276623
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276625
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 5120507
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135436860
N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510761
N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide
CID 6307814
N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide
CID 9179444
N'-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide
CID 3902926
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 135659530
methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 9075566
N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
CID 5229978

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide?
The IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide (CID 5229039) is N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide.
What is the SMILES notation for N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide?
The canonical SMILES for N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide is CCCCOc1ccc(C=NN/C(=N\c2ccccc2)c2nc3ccccc3s2)cc1OC.
What is the InChIKey of N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide?
The InChIKey is LPLKQAHFIKZNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-3-4-16-32-22-15-14-19(17-23(22)31-2)18-27-30-25(28-20-10-6-5-7-11-20)26-29-21-12-8-9-13-24(21)33-26/h5-15,17-18H,3-4,16H2,1-2H3,(H,28,30).
What are the key properties of N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide?
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide has a molecular weight of 458.59 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide is sourced from PubChem (CID 5229039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).