N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide

C25H24N2O4S — CID 57075769

IUPACN-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide
SMILESCOc1cc(-c2c(NC(C)=O)cccc2-c2nc3ccc(C)cc3s2)cc(OC)c1OC
InChIInChI=1S/C25H24N2O4S/c1-14-9-10-18-22(11-14)32-25(27-18)17-7-6-8-19(26-15(2)28)23(17)16-12-20(29-3)24(31-5)21(13-16)30-4/h6-13H,1-5H3,(H,26,28)
InChIKeyJSWBAIPTOGAVEN-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.92
Rot. Bonds6

About N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide

N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide (PubChem CID 57075769) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide
PubChem CID57075769
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC NameN-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide
SMILESCOc1cc(-c2c(NC(C)=O)cccc2-c2nc3ccc(C)cc3s2)cc(OC)c1OC
InChIInChI=1S/C25H24N2O4S/c1-14-9-10-18-22(11-14)32-25(27-18)17-7-6-8-19(26-15(2)28)23(17)16-12-20(29-3)24(31-5)21(13-16)30-4/h6-13H,1-5H3,(H,26,28)
InChIKeyJSWBAIPTOGAVEN-UHFFFAOYSA-N
XLogP5.92
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 50849900
2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 4884273
3,5-dichloro-2-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 17110430
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694
2-(6-methyl-1,3-benzothiazol-2-yl)benzene-1,3-diol
CID 136813339
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
CID 108821169
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide
CID 26181544

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide?
The IUPAC name of N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide (CID 57075769) is N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide?
The canonical SMILES for N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide is COc1cc(-c2c(NC(C)=O)cccc2-c2nc3ccc(C)cc3s2)cc(OC)c1OC.
What is the InChIKey of N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide?
The InChIKey is JSWBAIPTOGAVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-14-9-10-18-22(11-14)32-25(27-18)17-7-6-8-19(26-15(2)28)23(17)16-12-20(29-3)24(31-5)21(13-16)30-4/h6-13H,1-5H3,(H,26,28).
What are the key properties of N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide?
N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide has a molecular weight of 448.54 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methyl-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)phenyl]acetamide is sourced from PubChem (CID 57075769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).