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

C18H16BrN3O3S — CID 69322206

IUPAC2-(acetamidomethyl)-4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
SMILESCC(=O)NCc1cc(Br)ccc1C(=O)Nc1ccc2sc(CO)nc2c1
InChIInChI=1S/C18H16BrN3O3S/c1-10(24)20-8-11-6-12(19)2-4-14(11)18(25)21-13-3-5-16-15(7-13)22-17(9-23)26-16/h2-7,23H,8-9H2,1H3,(H,20,24)(H,21,25)
InChIKeySJDKPVIUXMCINP-UHFFFAOYSA-N
MW434.32 g/mol
LogP3.44
Rot. Bonds5

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

2-(acetamidomethyl)-4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide (PubChem CID 69322206) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is 2-(acetamidomethyl)-4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide.

Molecular Properties

Compound Name2-(acetamidomethyl)-4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
PubChem CID69322206
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC Name2-(acetamidomethyl)-4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
SMILESCC(=O)NCc1cc(Br)ccc1C(=O)Nc1ccc2sc(CO)nc2c1
InChIInChI=1S/C18H16BrN3O3S/c1-10(24)20-8-11-6-12(19)2-4-14(11)18(25)21-13-3-5-16-15(7-13)22-17(9-23)26-16/h2-7,23H,8-9H2,1H3,(H,20,24)(H,21,25)
InChIKeySJDKPVIUXMCINP-UHFFFAOYSA-N
XLogP3.44
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,4-dimethoxy-2-methylbenzamide
CID 69322169
4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11716861
N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 11384552
N-(2-acetamido-1,3-benzothiazol-5-yl)-2-methylbenzamide
CID 46328641
4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide
CID 11502581
2-amino-4-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 79703749
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645
4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol
CID 54924105
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-hydroxybenzamide
CID 43004261
1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
CID 82379286
N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79268424
2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 174463087

Frequently Asked Questions

What is the IUPAC name of 2-(acetamidomethyl)-4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
The IUPAC name of 2-(acetamidomethyl)-4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide (CID 69322206) is 2-(acetamidomethyl)-4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide.
What is the SMILES notation for 2-(acetamidomethyl)-4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
The canonical SMILES for 2-(acetamidomethyl)-4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide is CC(=O)NCc1cc(Br)ccc1C(=O)Nc1ccc2sc(CO)nc2c1.
What is the InChIKey of 2-(acetamidomethyl)-4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
The InChIKey is SJDKPVIUXMCINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c1-10(24)20-8-11-6-12(19)2-4-14(11)18(25)21-13-3-5-16-15(7-13)22-17(9-23)26-16/h2-7,23H,8-9H2,1H3,(H,20,24)(H,21,25).
What are the key properties of 2-(acetamidomethyl)-4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide?
2-(acetamidomethyl)-4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide has a molecular weight of 434.32 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetamidomethyl)-4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide is sourced from PubChem (CID 69322206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).