N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide

C19H20N2O3S — CID 11581212

IUPACN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide
SMILESCc1cc(OC(C)C)ccc1C(=O)Nc1ccc2sc(CO)nc2c1
InChIInChI=1S/C19H20N2O3S/c1-11(2)24-14-5-6-15(12(3)8-14)19(23)20-13-4-7-17-16(9-13)21-18(10-22)25-17/h4-9,11,22H,10H2,1-3H3,(H,20,23)
InChIKeyMECQGLMDNYLKGI-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.14
Rot. Bonds5

About N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide

N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide (PubChem CID 11581212) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide
PubChem CID11581212
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide
SMILESCc1cc(OC(C)C)ccc1C(=O)Nc1ccc2sc(CO)nc2c1
InChIInChI=1S/C19H20N2O3S/c1-11(2)24-14-5-6-15(12(3)8-14)19(23)20-13-4-7-17-16(9-13)21-18(10-22)25-17/h4-9,11,22H,10H2,1-3H3,(H,20,23)
InChIKeyMECQGLMDNYLKGI-UHFFFAOYSA-N
XLogP4.14
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide?
The IUPAC name of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide (CID 11581212) is N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide is Cc1cc(OC(C)C)ccc1C(=O)Nc1ccc2sc(CO)nc2c1.
What is the InChIKey of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide?
The InChIKey is MECQGLMDNYLKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-11(2)24-14-5-6-15(12(3)8-14)19(23)20-13-4-7-17-16(9-13)21-18(10-22)25-17/h4-9,11,22H,10H2,1-3H3,(H,20,23).
What are the key properties of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide?
N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide has a molecular weight of 356.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methyl-4-propan-2-yloxybenzamide is sourced from PubChem (CID 11581212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).