4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide

C18H18N2O3S — CID 11163678

IUPAC4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
SMILESCCOCc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C18H18N2O3S/c1-2-23-11-12-3-5-13(6-4-12)18(22)19-14-7-8-16-15(9-14)20-17(10-21)24-16/h3-9,21H,2,10-11H2,1H3,(H,19,22)
InChIKeyDEGNBKDJETUKJV-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.58
Rot. Bonds6

About 4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide

4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide (PubChem CID 11163678) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
PubChem CID11163678
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
SMILESCCOCc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C18H18N2O3S/c1-2-23-11-12-3-5-13(6-4-12)18(22)19-14-7-8-16-15(9-14)20-17(10-21)24-16/h3-9,21H,2,10-11H2,1H3,(H,19,22)
InChIKeyDEGNBKDJETUKJV-UHFFFAOYSA-N
XLogP3.58
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11210430
n-[2-(Hydroxymethyl)-1,3-benzothiazol-5-yl]-4-isopropoxybenzamide
CID 11233174
4-(Tert-butoxymethyl)-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11234067
4-(tert-Butoxy)-N-(2-(hydroxymethyl)benzo[d]thiazol-5-yl)benzamide
CID 11314287
4-tert-Butyl-N-(2-hydroxymethyl-1,3-benzothiazol-5-yl)-benzamide
CID 11461948
n-[2-(Hydroxymethyl)-1,3-benzothiazol-5-yl]-4-isopropoxy-2-methylbenzamide
CID 11581212
4-Ethynyl-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11601992
n-[2-(Hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide
CID 11610007
(E)-methyl 4-(2-(benzo[d]thiazol-2-yl)-2-cyanovinyl)benzoate
CID 5734118
3-tert-butoxy-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11696122
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoic acid
CID 5891263

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
The IUPAC name of 4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide (CID 11163678) is 4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide.
What is the SMILES notation for 4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
The canonical SMILES for 4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide is CCOCc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1.
What is the InChIKey of 4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
The InChIKey is DEGNBKDJETUKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-2-23-11-12-3-5-13(6-4-12)18(22)19-14-7-8-16-15(9-14)20-17(10-21)24-16/h3-9,21H,2,10-11H2,1H3,(H,19,22).
What are the key properties of 4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide has a molecular weight of 342.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide is sourced from PubChem (CID 11163678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).