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

C23H20N4O2S — CID 135436860

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCOc1cc(/C=N/N/C(=N\c2ccc(C)cc2)c2nc3ccccc3s2)ccc1O
InChIInChI=1S/C23H20N4O2S/c1-15-7-10-17(11-8-15)25-22(23-26-18-5-3-4-6-21(18)30-23)27-24-14-16-9-12-19(28)20(13-16)29-2/h3-14,28H,1-2H3,(H,25,27)/b24-14+
InChIKeyMJFBWLLCCXNNPW-ZVHZXABRSA-N
MW416.51 g/mol
LogP5.02
Rot. Bonds5

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

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide (PubChem CID 135436860) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
PubChem CID135436860
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCOc1cc(/C=N/N/C(=N\c2ccc(C)cc2)c2nc3ccccc3s2)ccc1O
InChIInChI=1S/C23H20N4O2S/c1-15-7-10-17(11-8-15)25-22(23-26-18-5-3-4-6-21(18)30-23)27-24-14-16-9-12-19(28)20(13-16)29-2/h3-14,28H,1-2H3,(H,25,27)/b24-14+
InChIKeyMJFBWLLCCXNNPW-ZVHZXABRSA-N
XLogP5.02
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'-(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)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135602490
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 6307723
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 19260414
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 5120682
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-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135602487
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-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide (CID 135436860) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide is COc1cc(/C=N/N/C(=N\c2ccc(C)cc2)c2nc3ccccc3s2)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
The InChIKey is MJFBWLLCCXNNPW-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-15-7-10-17(11-8-15)25-22(23-26-18-5-3-4-6-21(18)30-23)27-24-14-16-9-12-19(28)20(13-16)29-2/h3-14,28H,1-2H3,(H,25,27)/b24-14+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide has a molecular weight of 416.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide is sourced from PubChem (CID 135436860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).