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

C17H12N2O2S — CID 11601992

IUPAC4-ethynyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
SMILESC#Cc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C17H12N2O2S/c1-2-11-3-5-12(6-4-11)17(21)18-13-7-8-15-14(9-13)19-16(10-20)22-15/h1,3-9,20H,10H2,(H,18,21)
InChIKeyWSWHSSRBYZDUIG-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.02
Rot. Bonds3

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

4-ethynyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide (PubChem CID 11601992) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-ethynyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-ethynyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
PubChem CID11601992
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name4-ethynyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
SMILESC#Cc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C17H12N2O2S/c1-2-11-3-5-12(6-4-11)17(21)18-13-7-8-15-14(9-13)19-16(10-20)22-15/h1,3-9,20H,10H2,(H,18,21)
InChIKeyWSWHSSRBYZDUIG-UHFFFAOYSA-N
XLogP3.02
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 9950886
4-(Ethoxymethyl)-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11163678
N-[2-(Aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
CID 11209975
4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11210430
4-Chloro-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11220874
4-(Tert-butoxymethyl)-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11234067
4-Bromo-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide
CID 11417553
4-tert-Butyl-N-(2-hydroxymethyl-1,3-benzothiazol-5-yl)-benzamide
CID 11461948
4-Tert-butyl-n-(2-methyl-benzothiazol-5-yl)-benzamide
CID 11472797
4-Chloro-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide
CID 11566168
n-[2-(Hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide
CID 11610007
N-(2-phenyl-1,3-benzothiazol-5-yl)thiophene-2-carboxamide
CID 130270093

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
The IUPAC name of 4-ethynyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide (CID 11601992) is 4-ethynyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide.
What is the SMILES notation for 4-ethynyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
The canonical SMILES for 4-ethynyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide is C#Cc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1.
What is the InChIKey of 4-ethynyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
The InChIKey is WSWHSSRBYZDUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c1-2-11-3-5-12(6-4-11)17(21)18-13-7-8-15-14(9-13)19-16(10-20)22-15/h1,3-9,20H,10H2,(H,18,21).
What are the key properties of 4-ethynyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
4-ethynyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide has a molecular weight of 308.36 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide is sourced from PubChem (CID 11601992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).