3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

C22H26N2O5S — CID 40885029

IUPAC3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1cc(C(=O)Nc2nc3c(OC)ccc(C)c3s2)cc(OCC)c1OCC
InChIInChI=1S/C22H26N2O5S/c1-6-27-16-11-14(12-17(28-7-2)19(16)29-8-3)21(25)24-22-23-18-15(26-5)10-9-13(4)20(18)30-22/h9-12H,6-8H2,1-5H3,(H,23,24,25)
InChIKeyPEYAGIFJLYAFMP-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.06
Rot. Bonds9

About 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 40885029) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID40885029
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1cc(C(=O)Nc2nc3c(OC)ccc(C)c3s2)cc(OCC)c1OCC
InChIInChI=1S/C22H26N2O5S/c1-6-27-16-11-14(12-17(28-7-2)19(16)29-8-3)21(25)24-22-23-18-15(26-5)10-9-13(4)20(18)30-22/h9-12H,6-8H2,1-5H3,(H,23,24,25)
InChIKeyPEYAGIFJLYAFMP-UHFFFAOYSA-N
XLogP5.06
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(diethylamino)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7152602
3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192662
2-(4-ethoxyphenoxy)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 43988981
1-(4-ethoxyphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea
CID 121081028
2,6-dimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7193103
3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 4062314
3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4152355
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 7172907
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7192494
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 7192788
N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 3524786
N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41115592

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (CID 40885029) is 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is CCOc1cc(C(=O)Nc2nc3c(OC)ccc(C)c3s2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is PEYAGIFJLYAFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-6-27-16-11-14(12-17(28-7-2)19(16)29-8-3)21(25)24-22-23-18-15(26-5)10-9-13(4)20(18)30-22/h9-12H,6-8H2,1-5H3,(H,23,24,25).
What are the key properties of 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?
3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 430.53 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 40885029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).