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

C23H19ClN4OS — CID 5229787

IUPACN-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCCOc1ccc(/N=C(\NN=Cc2ccccc2Cl)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H19ClN4OS/c1-2-29-18-13-11-17(12-14-18)26-22(23-27-20-9-5-6-10-21(20)30-23)28-25-15-16-7-3-4-8-19(16)24/h3-15H,2H2,1H3,(H,26,28)
InChIKeyKQUIDHMUSKZAMG-UHFFFAOYSA-N
MW434.95 g/mol
LogP6.05
Rot. Bonds6

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

N-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide (PubChem CID 5229787) has the molecular formula C23H19ClN4OS and a molecular weight of 434.95 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
PubChem CID5229787
Molecular FormulaC23H19ClN4OS
Molecular Weight434.95 g/mol
Exact Mass434.10
IUPAC NameN-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCCOc1ccc(/N=C(\NN=Cc2ccccc2Cl)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H19ClN4OS/c1-2-29-18-13-11-17(12-14-18)26-22(23-27-20-9-5-6-10-21(20)30-23)28-25-15-16-7-3-4-8-19(16)24/h3-15H,2H2,1H3,(H,26,28)
InChIKeyKQUIDHMUSKZAMG-UHFFFAOYSA-N
XLogP6.05
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide
CID 3902926
N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
CID 5229978
N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide
CID 9179444
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-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135602487
N-[(2-chlorophenyl)methylideneamino]-6-(4-ethoxyphenyl)pyridine-2-carboxamide
CID 174239513
N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide
CID 886259
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135602491

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide?
The IUPAC name of N-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide (CID 5229787) is N-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide.
What is the SMILES notation for N-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide?
The canonical SMILES for N-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide is CCOc1ccc(/N=C(\NN=Cc2ccccc2Cl)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide?
The InChIKey is KQUIDHMUSKZAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4OS/c1-2-29-18-13-11-17(12-14-18)26-22(23-27-20-9-5-6-10-21(20)30-23)28-25-15-16-7-3-4-8-19(16)24/h3-15H,2H2,1H3,(H,26,28).
What are the key properties of N-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide?
N-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide has a molecular weight of 434.95 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide is sourced from PubChem (CID 5229787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).