N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide

C23H20N4O2S — CID 9179444

IUPACN'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide
SMILESCCOc1ccc(/N=C(\N/N=C\c2cccc(O)c2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H20N4O2S/c1-2-29-19-12-10-17(11-13-19)25-22(23-26-20-8-3-4-9-21(20)30-23)27-24-15-16-6-5-7-18(28)14-16/h3-15,28H,2H2,1H3,(H,25,27)/b24-15-
InChIKeyOZHHFDDCAYOIDV-IWIPYMOSSA-N
MW416.51 g/mol
LogP5.10
Rot. Bonds6

About N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide

N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide (PubChem CID 9179444) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide.

Molecular Properties

Compound NameN'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide
PubChem CID9179444
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC NameN'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide
SMILESCCOc1ccc(/N=C(\N/N=C\c2cccc(O)c2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H20N4O2S/c1-2-29-19-12-10-17(11-13-19)25-22(23-26-20-8-3-4-9-21(20)30-23)27-24-15-16-6-5-7-18(28)14-16/h3-15,28H,2H2,1H3,(H,25,27)/b24-15-
InChIKeyOZHHFDDCAYOIDV-IWIPYMOSSA-N
XLogP5.10
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
CID 5229978
N-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6849397
N-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
CID 5229787
N'-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide
CID 3902926
N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 19260414
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 5229039
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276623
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135436860
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 6307723
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276625
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135602490
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1388068

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide?
The IUPAC name of N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide (CID 9179444) is N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide.
What is the SMILES notation for N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide?
The canonical SMILES for N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide is CCOc1ccc(/N=C(\N/N=C\c2cccc(O)c2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide?
The InChIKey is OZHHFDDCAYOIDV-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-2-29-19-12-10-17(11-13-19)25-22(23-26-20-8-3-4-9-21(20)30-23)27-24-15-16-6-5-7-18(28)14-16/h3-15,28H,2H2,1H3,(H,25,27)/b24-15-.
What are the key properties of N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide?
N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide has a molecular weight of 416.51 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide is sourced from PubChem (CID 9179444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).