N-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide

C21H17N3OS2 — CID 10293869

IUPACN-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H17N3OS2/c22-16-5-1-2-6-17(16)23-20(25)15-11-9-14(10-12-15)13-26-21-24-18-7-3-4-8-19(18)27-21/h1-12H,13,22H2,(H,23,25)
InChIKeyYUGLYYVELHWGBE-UHFFFAOYSA-N
MW391.52 g/mol
LogP5.42
Rot. Bonds5

About N-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide

N-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide (PubChem CID 10293869) has the molecular formula C21H17N3OS2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
PubChem CID10293869
Molecular FormulaC21H17N3OS2
Molecular Weight391.52 g/mol
Exact Mass391.08
IUPAC NameN-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H17N3OS2/c22-16-5-1-2-6-17(16)23-20(25)15-11-9-14(10-12-15)13-26-21-24-18-7-3-4-8-19(18)27-21/h1-12H,13,22H2,(H,23,25)
InChIKeyYUGLYYVELHWGBE-UHFFFAOYSA-N
XLogP5.42
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]benzohydrazide
CID 2435403
2-(Benzothiazol-2-ylsulfanyl)-1-phenyl-ethanone
CID 264060
N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]thiophene-2-carboxamide
CID 3574419
4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide
CID 137628311
2-((4-Aminobenzoyl)amino)-5-(6-methyl-2-benzothiazolyl)benzenesulfonic acid
CID 231116
2-Methyl-benzothiazole-6-carboxylic acid (4-acetyl-phenyl)-amide
CID 1085966
2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
CID 2078423
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methylbenzamide
CID 8085236
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-N-methylbenzamide
CID 16316743
4-(1,3-Benzothiazol-2-ylsulfanylmethyl)benzamide
CID 17448916
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethylbenzamide
CID 24236869
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-phenylacetamide
CID 1372469

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide (CID 10293869) is N-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide is Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide?
The InChIKey is YUGLYYVELHWGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS2/c22-16-5-1-2-6-17(16)23-20(25)15-11-9-14(10-12-15)13-26-21-24-18-7-3-4-8-19(18)27-21/h1-12H,13,22H2,(H,23,25).
What are the key properties of N-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide?
N-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide has a molecular weight of 391.52 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 10293869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).