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

C24H21N3O4S — CID 44515034

IUPAC2-[6-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide
SMILESCOc1ccc(CNc2ccc3nc(C(=O)C(N)=O)sc3c2)cc1OCc1ccccc1
InChIInChI=1S/C24H21N3O4S/c1-30-19-10-7-16(11-20(19)31-14-15-5-3-2-4-6-15)13-26-17-8-9-18-21(12-17)32-24(27-18)22(28)23(25)29/h2-12,26H,13-14H2,1H3,(H2,25,29)
InChIKeyGFBDJQSKBLFMDR-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.16
Rot. Bonds9

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

2-[6-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide (PubChem CID 44515034) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[6-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[6-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide
PubChem CID44515034
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name2-[6-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide
SMILESCOc1ccc(CNc2ccc3nc(C(=O)C(N)=O)sc3c2)cc1OCc1ccccc1
InChIInChI=1S/C24H21N3O4S/c1-30-19-10-7-16(11-20(19)31-14-15-5-3-2-4-6-15)13-26-17-8-9-18-21(12-17)32-24(27-18)22(28)23(25)29/h2-12,26H,13-14H2,1H3,(H2,25,29)
InChIKeyGFBDJQSKBLFMDR-UHFFFAOYSA-N
XLogP4.16
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[(4-chlorophenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide
CID 143886127
2-[6-[(4-imidazol-1-ylphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide
CID 44515327
ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate
CID 135031458
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126712
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-[(4-phenylmethoxyphenoxy)methyl]aniline
CID 50888447
2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149311
(4-methoxy-3-phenylmethoxyphenyl)carbamic acid
CID 155170089
2-[4-(anilinomethyl)-2-methoxyphenoxy]acetamide
CID 961527
4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate
CID 3628131
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide?
The IUPAC name of 2-[6-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide (CID 44515034) is 2-[6-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[6-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide?
The canonical SMILES for 2-[6-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide is COc1ccc(CNc2ccc3nc(C(=O)C(N)=O)sc3c2)cc1OCc1ccccc1.
What is the InChIKey of 2-[6-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide?
The InChIKey is GFBDJQSKBLFMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-30-19-10-7-16(11-20(19)31-14-15-5-3-2-4-6-15)13-26-17-8-9-18-21(12-17)32-24(27-18)22(28)23(25)29/h2-12,26H,13-14H2,1H3,(H2,25,29).
What are the key properties of 2-[6-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide?
2-[6-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide has a molecular weight of 447.52 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide is sourced from PubChem (CID 44515034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).