N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide

C24H19N5OS2 — CID 5229978

IUPACN-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCCOc1ccc(/N=C(\NN=Cc2nc3ccccc3s2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19N5OS2/c1-2-30-17-13-11-16(12-14-17)26-23(24-28-19-8-4-6-10-21(19)32-24)29-25-15-22-27-18-7-3-5-9-20(18)31-22/h3-15H,2H2,1H3,(H,26,29)
InChIKeyIVMRFSGSLLANHL-UHFFFAOYSA-N
MW457.58 g/mol
LogP6.01
Rot. Bonds6

About N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide

N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide (PubChem CID 5229978) has the molecular formula C24H19N5OS2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
PubChem CID5229978
Molecular FormulaC24H19N5OS2
Molecular Weight457.58 g/mol
Exact Mass457.10
IUPAC NameN-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCCOc1ccc(/N=C(\NN=Cc2nc3ccccc3s2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19N5OS2/c1-2-30-17-13-11-16(12-14-17)26-23(24-28-19-8-4-6-10-21(19)32-24)29-25-15-22-27-18-7-3-5-9-20(18)31-22/h3-15H,2H2,1H3,(H,26,29)
InChIKeyIVMRFSGSLLANHL-UHFFFAOYSA-N
XLogP6.01
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
CID 5229787
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-(cinnamylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6849397
N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 19260414
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135602490
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276623
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 5229039
N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230876
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276625
N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide
CID 886259
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135436860

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide (CID 5229978) is N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide is CCOc1ccc(/N=C(\NN=Cc2nc3ccccc3s2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide?
The InChIKey is IVMRFSGSLLANHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS2/c1-2-30-17-13-11-16(12-14-17)26-23(24-28-19-8-4-6-10-21(19)32-24)29-25-15-22-27-18-7-3-5-9-20(18)31-22/h3-15H,2H2,1H3,(H,26,29).
What are the key properties of N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide?
N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide has a molecular weight of 457.58 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide is sourced from PubChem (CID 5229978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).