N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide

C26H20N2O4S — CID 172655125

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
SMILESCc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)Nc2nc3c(C)cccc3s2)cc1
InChIInChI=1S/C26H20N2O4S/c1-15-10-12-17(13-11-15)24-25(23(30)18-7-3-4-8-19(18)32-24)31-14-21(29)27-26-28-22-16(2)6-5-9-20(22)33-26/h3-13H,14H2,1-2H3,(H,27,28,29)
InChIKeyVWCYCEOTKOMHDL-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.70
Rot. Bonds5

About N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide

N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide (PubChem CID 172655125) has the molecular formula C26H20N2O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
PubChem CID172655125
Molecular FormulaC26H20N2O4S
Molecular Weight456.52 g/mol
Exact Mass456.11
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
SMILESCc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)Nc2nc3c(C)cccc3s2)cc1
InChIInChI=1S/C26H20N2O4S/c1-15-10-12-17(13-11-15)24-25(23(30)18-7-3-4-8-19(18)32-24)31-14-21(29)27-26-28-22-16(2)6-5-9-20(22)33-26/h3-13H,14H2,1-2H3,(H,27,28,29)
InChIKeyVWCYCEOTKOMHDL-UHFFFAOYSA-N
XLogP5.70
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 172655127
2-(2,6-dimethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19217838
2-(1,2-benzoxazol-3-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18203902
methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 21001090
2-(4-acetyl-2-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4799893
methyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyacetate
CID 2240973
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 19218417
2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1413424
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 108790507
3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 12646557
N-(3,5-dichlorophenyl)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 20999510
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 7924308

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide (CID 172655125) is N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide is Cc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)Nc2nc3c(C)cccc3s2)cc1.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide?
The InChIKey is VWCYCEOTKOMHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4S/c1-15-10-12-17(13-11-15)24-25(23(30)18-7-3-4-8-19(18)32-24)31-14-21(29)27-26-28-22-16(2)6-5-9-20(22)33-26/h3-13H,14H2,1-2H3,(H,27,28,29).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide has a molecular weight of 456.52 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide is sourced from PubChem (CID 172655125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).