2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide

C16H12ClN3O2S — CID 143886127

IUPAC2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)c1nc2ccc(NCc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C16H12ClN3O2S/c17-10-3-1-9(2-4-10)8-19-11-5-6-12-13(7-11)23-16(20-12)14(21)15(18)22/h1-7,19H,8H2,(H2,18,22)
InChIKeyVBYNGJIAJCUVRV-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.23
Rot. Bonds5

About 2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide

2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide (PubChem CID 143886127) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide
PubChem CID143886127
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)c1nc2ccc(NCc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C16H12ClN3O2S/c17-10-3-1-9(2-4-10)8-19-11-5-6-12-13(7-11)23-16(20-12)14(21)15(18)22/h1-7,19H,8H2,(H2,18,22)
InChIKeyVBYNGJIAJCUVRV-UHFFFAOYSA-N
XLogP3.23
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[(4-imidazol-1-ylphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide
CID 44515327
2-(azepan-1-yl)-N-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]acetamide
CID 156597390
N-[(3,4-difluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43231098
2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
CID 62947444
2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63231401
N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 60788689
4-[(3,4-dichloroanilino)methyl]benzamide
CID 28577960
1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
CID 100566690
2-fluoro-4-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 107685421
3-(4-chlorophenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 110443255
4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 43682810
N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 114841659

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide?
The IUPAC name of 2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide (CID 143886127) is 2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide?
The canonical SMILES for 2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide is NC(=O)C(=O)c1nc2ccc(NCc3ccc(Cl)cc3)cc2s1.
What is the InChIKey of 2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide?
The InChIKey is VBYNGJIAJCUVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c17-10-3-1-9(2-4-10)8-19-11-5-6-12-13(7-11)23-16(20-12)14(21)15(18)22/h1-7,19H,8H2,(H2,18,22).
What are the key properties of 2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide?
2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide has a molecular weight of 345.81 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide is sourced from PubChem (CID 143886127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).