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

C28H30N4O2S — CID 6276625

IUPACN-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCCCCCOc1ccc(/C=N/N/C(=N\c2ccc(C)cc2)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C28H30N4O2S/c1-4-5-8-17-34-24-16-13-21(18-25(24)33-3)19-29-32-27(30-22-14-11-20(2)12-15-22)28-31-23-9-6-7-10-26(23)35-28/h6-7,9-16,18-19H,4-5,8,17H2,1-3H3,(H,30,32)/b29-19+
InChIKeyQASVUAJTJWYYGN-VUTHCHCSSA-N
MW486.64 g/mol
LogP6.88
Rot. Bonds10

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

N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide (PubChem CID 6276625) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide.

Molecular Properties

Compound NameN-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
PubChem CID6276625
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC NameN-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCCCCCOc1ccc(/C=N/N/C(=N\c2ccc(C)cc2)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C28H30N4O2S/c1-4-5-8-17-34-24-16-13-21(18-25(24)33-3)19-29-32-27(30-22-14-11-20(2)12-15-22)28-31-23-9-6-7-10-26(23)35-28/h6-7,9-16,18-19H,4-5,8,17H2,1-3H3,(H,30,32)/b29-19+
InChIKeyQASVUAJTJWYYGN-VUTHCHCSSA-N
XLogP6.88
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.88
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)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276623
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 6307723
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 5229039
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-[(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-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide
CID 6307814
N'-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide
CID 3902926
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230861
N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide
CID 9179444
N'-(2,6-dibromo-4-methylphenyl)-N-[(3-methoxy-4-pentoxyphenyl)methylideneamino]quinoline-2-carboximidamide
CID 4659163

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
The IUPAC name of N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide (CID 6276625) is N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide.
What is the SMILES notation for N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
The canonical SMILES for N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide is CCCCCOc1ccc(/C=N/N/C(=N\c2ccc(C)cc2)c2nc3ccccc3s2)cc1OC.
What is the InChIKey of N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
The InChIKey is QASVUAJTJWYYGN-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-4-5-8-17-34-24-16-13-21(18-25(24)33-3)19-29-32-27(30-22-14-11-20(2)12-15-22)28-31-23-9-6-7-10-26(23)35-28/h6-7,9-16,18-19H,4-5,8,17H2,1-3H3,(H,30,32)/b29-19+.
What are the key properties of N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide has a molecular weight of 486.64 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide is sourced from PubChem (CID 6276625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).