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

C22H17N5O3S — CID 135602491

IUPACN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCc1ccc(/N=C(\N/N=C/c2cc([N+](=O)[O-])ccc2O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H17N5O3S/c1-14-6-8-16(9-7-14)24-21(22-25-18-4-2-3-5-20(18)31-22)26-23-13-15-12-17(27(29)30)10-11-19(15)28/h2-13,28H,1H3,(H,24,26)/b23-13+
InChIKeyCTJSASLYIYFJOT-YDZHTSKRSA-N
MW431.48 g/mol
LogP4.92
Rot. Bonds5

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

N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide (PubChem CID 135602491) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
PubChem CID135602491
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
SMILESCc1ccc(/N=C(\N/N=C/c2cc([N+](=O)[O-])ccc2O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H17N5O3S/c1-14-6-8-16(9-7-14)24-21(22-25-18-4-2-3-5-20(18)31-22)26-23-13-15-12-17(27(29)30)10-11-19(15)28/h2-13,28H,1H3,(H,24,26)/b23-13+
InChIKeyCTJSASLYIYFJOT-YDZHTSKRSA-N
XLogP4.92
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.92
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)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135602487
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-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 135785158
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346
2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6996693
N-[(2-chlorophenyl)methylideneamino]-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
CID 5229787
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135479340
2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol
CID 135677967
N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 19260414
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135830802

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide (CID 135602491) is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide is Cc1ccc(/N=C(\N/N=C/c2cc([N+](=O)[O-])ccc2O)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
The InChIKey is CTJSASLYIYFJOT-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H17N5O3S/c1-14-6-8-16(9-7-14)24-21(22-25-18-4-2-3-5-20(18)31-22)26-23-13-15-12-17(27(29)30)10-11-19(15)28/h2-13,28H,1H3,(H,24,26)/b23-13+.
What are the key properties of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide?
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide has a molecular weight of 431.48 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide is sourced from PubChem (CID 135602491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).