4-chloro-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide

C16H13ClN2O2S — CID 11566168

IUPAC4-chloro-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide
SMILESCc1cc(Cl)ccc1C(=O)Nc1ccc2sc(CO)nc2c1
InChIInChI=1S/C16H13ClN2O2S/c1-9-6-10(17)2-4-12(9)16(21)18-11-3-5-14-13(7-11)19-15(8-20)22-14/h2-7,20H,8H2,1H3,(H,18,21)
InChIKeyXSOSEDMJHAZSKC-UHFFFAOYSA-N
MW332.81 g/mol
LogP4.00
Rot. Bonds3

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

4-chloro-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide (PubChem CID 11566168) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 4-chloro-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide
PubChem CID11566168
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name4-chloro-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide
SMILESCc1cc(Cl)ccc1C(=O)Nc1ccc2sc(CO)nc2c1
InChIInChI=1S/C16H13ClN2O2S/c1-9-6-10(17)2-4-12(9)16(21)18-11-3-5-14-13(7-11)19-15(8-20)22-14/h2-7,20H,8H2,1H3,(H,18,21)
InChIKeyXSOSEDMJHAZSKC-UHFFFAOYSA-N
XLogP4.00
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide?
The IUPAC name of 4-chloro-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide (CID 11566168) is 4-chloro-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide?
The canonical SMILES for 4-chloro-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide is Cc1cc(Cl)ccc1C(=O)Nc1ccc2sc(CO)nc2c1.
What is the InChIKey of 4-chloro-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide?
The InChIKey is XSOSEDMJHAZSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c1-9-6-10(17)2-4-12(9)16(21)18-11-3-5-14-13(7-11)19-15(8-20)22-14/h2-7,20H,8H2,1H3,(H,18,21).
What are the key properties of 4-chloro-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide?
4-chloro-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide has a molecular weight of 332.81 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide is sourced from PubChem (CID 11566168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).