N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide

C18H18N2O3S — CID 51207889

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C18H18N2O3S/c1-22-14-8-7-12(11-15(14)23-2)18(21)19-10-9-17-20-13-5-3-4-6-16(13)24-17/h3-8,11H,9-10H2,1-2H3,(H,19,21)
InChIKeyRRIMCVVZBSYBAG-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.29
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide (PubChem CID 51207889) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide
PubChem CID51207889
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C18H18N2O3S/c1-22-14-8-7-12(11-15(14)23-2)18(21)19-10-9-17-20-13-5-3-4-6-16(13)24-17/h3-8,11H,9-10H2,1-2H3,(H,19,21)
InChIKeyRRIMCVVZBSYBAG-UHFFFAOYSA-N
XLogP3.29
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
CID 51207900
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
CID 46823819
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 17417504
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 46823944
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 38283922
3,4-dimethoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 110739313
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide
CID 25443132
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide
CID 25442490
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 110711801
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-3-(methylsulfamoyl)benzamide
CID 18110845
3,4-dimethoxy-N-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 91831542

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide (CID 51207889) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCc2nc3ccccc3s2)cc1OC.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide?
The InChIKey is RRIMCVVZBSYBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-22-14-8-7-12(11-15(14)23-2)18(21)19-10-9-17-20-13-5-3-4-6-16(13)24-17/h3-8,11H,9-10H2,1-2H3,(H,19,21).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide has a molecular weight of 342.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 51207889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).