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

C25H18N2O5S — CID 172655127

IUPACN-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide
SMILESCOc1cccc(-c2oc3ccccc3c(=O)c2OCC(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C25H18N2O5S/c1-30-16-8-6-7-15(13-16)23-24(22(29)17-9-2-4-11-19(17)32-23)31-14-21(28)27-25-26-18-10-3-5-12-20(18)33-25/h2-13H,14H2,1H3,(H,26,27,28)
InChIKeyDQLUPOVVMKLTGN-UHFFFAOYSA-N
MW458.50 g/mol
LogP5.10
Rot. Bonds6

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

N-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide (PubChem CID 172655127) has the molecular formula C25H18N2O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide
PubChem CID172655127
Molecular FormulaC25H18N2O5S
Molecular Weight458.50 g/mol
Exact Mass458.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide
SMILESCOc1cccc(-c2oc3ccccc3c(=O)c2OCC(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C25H18N2O5S/c1-30-16-8-6-7-15(13-16)23-24(22(29)17-9-2-4-11-19(17)32-23)31-14-21(28)27-25-26-18-10-3-5-12-20(18)33-25/h2-13H,14H2,1H3,(H,26,27,28)
InChIKeyDQLUPOVVMKLTGN-UHFFFAOYSA-N
XLogP5.10
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 172655125
methyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyacetate
CID 2240973
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-phenoxyphenoxy)acetamide
CID 2347857
N-(1,3-benzothiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45007406
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 46303348
N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide
CID 4733411
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4648151
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 4625982
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 19173855
N-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 8882895
3-(3-methoxyphenyl)-N-(4-oxo-3,1-benzothiazin-2-yl)propanamide
CID 71683092
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1238182

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide (CID 172655127) is N-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide is COc1cccc(-c2oc3ccccc3c(=O)c2OCC(=O)Nc2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide?
The InChIKey is DQLUPOVVMKLTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5S/c1-30-16-8-6-7-15(13-16)23-24(22(29)17-9-2-4-11-19(17)32-23)31-14-21(28)27-25-26-18-10-3-5-12-20(18)33-25/h2-13H,14H2,1H3,(H,26,27,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide?
N-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide has a molecular weight of 458.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide is sourced from PubChem (CID 172655127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).