N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide

C22H16BrN5O3S — CID 135602487

IUPACN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCc1ccc(/N=C(\N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H16BrN5O3S/c1-13-6-8-15(9-7-13)25-21(22-26-18-4-2-3-5-19(18)32-22)27-24-12-14-10-16(28(30)31)11-17(23)20(14)29/h2-12,29H,1H3,(H,25,27)/b24-12+
InChIKeyTWVOXSFDBQYHEL-WYMPLXKRSA-N
MW510.37 g/mol
LogP5.68
Rot. Bonds5

About N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide (PubChem CID 135602487) has the molecular formula C22H16BrN5O3S and a molecular weight of 510.37 g/mol. Its IUPAC name is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
PubChem CID135602487
Molecular FormulaC22H16BrN5O3S
Molecular Weight510.37 g/mol
Exact Mass509.02
IUPAC NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCc1ccc(/N=C(\N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H16BrN5O3S/c1-13-6-8-15(9-7-13)25-21(22-26-18-4-2-3-5-19(18)32-22)27-24-12-14-10-16(28(30)31)11-17(23)20(14)29/h2-12,29H,1H3,(H,25,27)/b24-12+
InChIKeyTWVOXSFDBQYHEL-WYMPLXKRSA-N
XLogP5.68
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.37
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135602491
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 5120502
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide
CID 135602601
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide
CID 5229987
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135602490
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135436860
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 135644233
N-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
CID 5229787
N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 19260414
N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
CID 5229978
2-bromo-6-[(4-bromo-3-methylphenyl)iminomethyl]-4-nitrophenol
CID 137138148
2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 139061463

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
The IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide (CID 135602487) is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide.
What is the SMILES notation for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
The canonical SMILES for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide is Cc1ccc(/N=C(\N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
The InChIKey is TWVOXSFDBQYHEL-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H16BrN5O3S/c1-13-6-8-15(9-7-13)25-21(22-26-18-4-2-3-5-19(18)32-22)27-24-12-14-10-16(28(30)31)11-17(23)20(14)29/h2-12,29H,1H3,(H,25,27)/b24-12+.
What are the key properties of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide has a molecular weight of 510.37 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide is sourced from PubChem (CID 135602487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).