N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide

C28H24ClN3O6S — CID 118296779

IUPACN-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide
SMILESCOc1cc(-c2cc(-c3ccc(C)c(OCC(=O)Nc4nc5cc(Cl)ccc5s4)c3)on2)cc(OC)c1OC
InChIInChI=1S/C28H24ClN3O6S/c1-15-5-6-16(22-13-19(32-38-22)17-10-23(34-2)27(36-4)24(11-17)35-3)9-21(15)37-14-26(33)31-28-30-20-12-18(29)7-8-25(20)39-28/h5-13H,14H2,1-4H3,(H,30,31,33)
InChIKeyVJMWVMGBNALDHN-UHFFFAOYSA-N
MW566.04 g/mol
LogP6.62
Rot. Bonds9

About N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide

N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide (PubChem CID 118296779) has the molecular formula C28H24ClN3O6S and a molecular weight of 566.04 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide
PubChem CID118296779
Molecular FormulaC28H24ClN3O6S
Molecular Weight566.04 g/mol
Exact Mass565.11
IUPAC NameN-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide
SMILESCOc1cc(-c2cc(-c3ccc(C)c(OCC(=O)Nc4nc5cc(Cl)ccc5s4)c3)on2)cc(OC)c1OC
InChIInChI=1S/C28H24ClN3O6S/c1-15-5-6-16(22-13-19(32-38-22)17-10-23(34-2)27(36-4)24(11-17)35-3)9-21(15)37-14-26(33)31-28-30-20-12-18(29)7-8-25(20)39-28/h5-13H,14H2,1-4H3,(H,30,31,33)
InChIKeyVJMWVMGBNALDHN-UHFFFAOYSA-N
XLogP6.62
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.04
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide
CID 118296936
2-[5-[1-acetyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl]-2-methylphenoxy]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 118296750
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide
CID 118296707
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide
CID 118296697
2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 118296734
2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 140682580
N-(5-chloro-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 46963664
2-(4-chloro-2-methylphenoxy)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3301684
2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 140682585
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(2,6-dimethylphenoxy)acetamide
CID 24600014
2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide
CID 118296725
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]acetamide
CID 123638482

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide?
The IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide (CID 118296779) is N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide.
What is the SMILES notation for N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide?
The canonical SMILES for N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide is COc1cc(-c2cc(-c3ccc(C)c(OCC(=O)Nc4nc5cc(Cl)ccc5s4)c3)on2)cc(OC)c1OC.
What is the InChIKey of N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide?
The InChIKey is VJMWVMGBNALDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O6S/c1-15-5-6-16(22-13-19(32-38-22)17-10-23(34-2)27(36-4)24(11-17)35-3)9-21(15)37-14-26(33)31-28-30-20-12-18(29)7-8-25(20)39-28/h5-13H,14H2,1-4H3,(H,30,31,33).
What are the key properties of N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide?
N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide has a molecular weight of 566.04 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide is sourced from PubChem (CID 118296779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).