2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide

C18H18N2O2S — CID 11595037

IUPAC2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide
SMILESCc1ccc(CCNC(=O)c2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C18H18N2O2S/c1-12-2-4-13(5-3-12)8-9-19-18(22)14-6-7-16-15(10-14)20-17(11-21)23-16/h2-7,10,21H,8-9,11H2,1H3,(H,19,22)
InChIKeyFRARKFJBABSJRI-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.07
Rot. Bonds5

About 2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide

2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide (PubChem CID 11595037) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide
PubChem CID11595037
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide
SMILESCc1ccc(CCNC(=O)c2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C18H18N2O2S/c1-12-2-4-13(5-3-12)8-9-19-18(22)14-6-7-16-15(10-14)20-17(11-21)23-16/h2-7,10,21H,8-9,11H2,1H3,(H,19,22)
InChIKeyFRARKFJBABSJRI-UHFFFAOYSA-N
XLogP3.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide (CID 11595037) is 2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide is Cc1ccc(CCNC(=O)c2ccc3sc(CO)nc3c2)cc1.
What is the InChIKey of 2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide?
The InChIKey is FRARKFJBABSJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-12-2-4-13(5-3-12)8-9-19-18(22)14-6-7-16-15(10-14)20-17(11-21)23-16/h2-7,10,21H,8-9,11H2,1H3,(H,19,22).
What are the key properties of 2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide?
2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 11595037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).