N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

C17H13BrN2O2S2 — CID 91270178

IUPACN-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(SCC(=O)c3cccc(Br)c3)sc2c1
InChIInChI=1S/C17H13BrN2O2S2/c1-10(21)19-13-5-6-14-16(8-13)24-17(20-14)23-9-15(22)11-3-2-4-12(18)7-11/h2-8H,9H2,1H3,(H,19,21)
InChIKeyQITJMYLTGUYNQP-UHFFFAOYSA-N
MW421.34 g/mol
LogP4.99
Rot. Bonds5

About N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 91270178) has the molecular formula C17H13BrN2O2S2 and a molecular weight of 421.34 g/mol. Its IUPAC name is N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
PubChem CID91270178
Molecular FormulaC17H13BrN2O2S2
Molecular Weight421.34 g/mol
Exact Mass419.96
IUPAC NameN-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(SCC(=O)c3cccc(Br)c3)sc2c1
InChIInChI=1S/C17H13BrN2O2S2/c1-10(21)19-13-5-6-14-16(8-13)24-17(20-14)23-9-15(22)11-3-2-4-12(18)7-11/h2-8H,9H2,1H3,(H,19,21)
InChIKeyQITJMYLTGUYNQP-UHFFFAOYSA-N
XLogP4.99
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751832
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751835
2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 1018306
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 892329
N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1018290
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 1291392
N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 124600455
N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
CID 7465319
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 91270178) is N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is CC(=O)Nc1ccc2nc(SCC(=O)c3cccc(Br)c3)sc2c1.
What is the InChIKey of N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is QITJMYLTGUYNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2S2/c1-10(21)19-13-5-6-14-16(8-13)24-17(20-14)23-9-15(22)11-3-2-4-12(18)7-11/h2-8H,9H2,1H3,(H,19,21).
What are the key properties of N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 421.34 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 91270178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).