2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide

C16H13BrN2O2S2 — CID 3588623

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1Br
InChIInChI=1S/C16H13BrN2O2S2/c1-21-13-7-6-10(8-11(13)17)18-15(20)9-22-16-19-12-4-2-3-5-14(12)23-16/h2-8H,9H2,1H3,(H,18,20)
InChIKeyWUEMRWRBNVYNFG-UHFFFAOYSA-N
MW409.33 g/mol
LogP4.80
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide (PubChem CID 3588623) has the molecular formula C16H13BrN2O2S2 and a molecular weight of 409.33 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide
PubChem CID3588623
Molecular FormulaC16H13BrN2O2S2
Molecular Weight409.33 g/mol
Exact Mass407.96
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1Br
InChIInChI=1S/C16H13BrN2O2S2/c1-21-13-7-6-10(8-11(13)17)18-15(20)9-22-16-19-12-4-2-3-5-14(12)23-16/h2-8H,9H2,1H3,(H,18,20)
InChIKeyWUEMRWRBNVYNFG-UHFFFAOYSA-N
XLogP4.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)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

N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135818
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide
CID 3547444
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2570567
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3933177
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea
CID 17375029
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
N-(3-bromo-4-methoxyphenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 4163555
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide (CID 3588623) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1Br.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide?
The InChIKey is WUEMRWRBNVYNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2S2/c1-21-13-7-6-10(8-11(13)17)18-15(20)9-22-16-19-12-4-2-3-5-14(12)23-16/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide has a molecular weight of 409.33 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide is sourced from PubChem (CID 3588623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).