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

C16H13BrN2O2S — CID 11417553

IUPAC4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)Nc1ccc2sc(CO)nc2c1
InChIInChI=1S/C16H13BrN2O2S/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)
InChIKeyFHPANBSRFBFWOW-UHFFFAOYSA-N
MW377.26 g/mol
LogP4.11
Rot. Bonds3

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

4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide (PubChem CID 11417553) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is 4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide
PubChem CID11417553
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC Name4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)Nc1ccc2sc(CO)nc2c1
InChIInChI=1S/C16H13BrN2O2S/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)
InChIKeyFHPANBSRFBFWOW-UHFFFAOYSA-N
XLogP4.11
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 9950886
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-Butyl-N-(2-hydroxymethyl-1,3-benzothiazol-5-yl)-benzamide
CID 11461948
4-Chloro-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide
CID 11566168
4-Ethynyl-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11601992
n-[2-(Hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide
CID 11610007
N-(2-phenyl-1,3-benzothiazol-5-yl)benzamide
CID 130248048
N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3,5-dibromobenzamide
CID 145980941
N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-bromobenzamide
CID 145990240
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-bromo-benzamide
CID 54858237
4-(diethylaminomethyl)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 70684861

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide?
The IUPAC name of 4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide (CID 11417553) is 4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)Nc1ccc2sc(CO)nc2c1.
What is the InChIKey of 4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide?
The InChIKey is FHPANBSRFBFWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2S/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-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide?
4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide has a molecular weight of 377.26 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide is sourced from PubChem (CID 11417553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).