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

C27H28N4O2S — CID 6276623

IUPACN-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCCCCOc1ccc(/C=N/N/C(=N\c2ccc(C)cc2)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C27H28N4O2S/c1-4-5-16-33-23-15-12-20(17-24(23)32-3)18-28-31-26(29-21-13-10-19(2)11-14-21)27-30-22-8-6-7-9-25(22)34-27/h6-15,17-18H,4-5,16H2,1-3H3,(H,29,31)/b28-18+
InChIKeyBQLWOIHFPQLJTF-MTDXEUNCSA-N
MW472.61 g/mol
LogP6.49
Rot. Bonds9

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

N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide (PubChem CID 6276623) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide.

Molecular Properties

Compound NameN-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
PubChem CID6276623
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCCCCOc1ccc(/C=N/N/C(=N\c2ccc(C)cc2)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C27H28N4O2S/c1-4-5-16-33-23-15-12-20(17-24(23)32-3)18-28-31-26(29-21-13-10-19(2)11-14-21)27-30-22-8-6-7-9-25(22)34-27/h6-15,17-18H,4-5,16H2,1-3H3,(H,29,31)/b28-18+
InChIKeyBQLWOIHFPQLJTF-MTDXEUNCSA-N
XLogP6.49
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.49
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'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276625
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 5229039
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 6307723
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135436860
N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 19260414
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 5120507
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)-(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-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230861
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-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
The IUPAC name of N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide (CID 6276623) is N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide.
What is the SMILES notation for N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
The canonical SMILES for N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide is CCCCOc1ccc(/C=N/N/C(=N\c2ccc(C)cc2)c2nc3ccccc3s2)cc1OC.
What is the InChIKey of N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
The InChIKey is BQLWOIHFPQLJTF-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-4-5-16-33-23-15-12-20(17-24(23)32-3)18-28-31-26(29-21-13-10-19(2)11-14-21)27-30-22-8-6-7-9-25(22)34-27/h6-15,17-18H,4-5,16H2,1-3H3,(H,29,31)/b28-18+.
What are the key properties of N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide has a molecular weight of 472.61 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide is sourced from PubChem (CID 6276623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).