2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide

C17H15BrN2OS2 — CID 16539636

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C17H15BrN2OS2/c1-20(10-12-6-8-13(18)9-7-12)16(21)11-22-17-19-14-4-2-3-5-15(14)23-17/h2-9H,10-11H2,1H3
InChIKeyQQIURBHJEXJRKC-UHFFFAOYSA-N
MW407.36 g/mol
LogP4.81
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide (PubChem CID 16539636) has the molecular formula C17H15BrN2OS2 and a molecular weight of 407.36 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
PubChem CID16539636
Molecular FormulaC17H15BrN2OS2
Molecular Weight407.36 g/mol
Exact Mass405.98
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C17H15BrN2OS2/c1-20(10-12-6-8-13(18)9-7-12)16(21)11-22-17-19-14-4-2-3-5-15(14)23-17/h2-9H,10-11H2,1H3
InChIKeyQQIURBHJEXJRKC-UHFFFAOYSA-N
XLogP4.81
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-methylacetamide
CID 2707132
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 7465381
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 9006502
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 7756834
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 29171321
2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 43853387
N-[(4-bromophenyl)methyl]-N-methyl-2-(2-methylphenyl)sulfanylacetamide
CID 112790122
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 1159318
2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
CID 89019397
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9438320

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide (CID 16539636) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide is CN(Cc1ccc(Br)cc1)C(=O)CSc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide?
The InChIKey is QQIURBHJEXJRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2OS2/c1-20(10-12-6-8-13(18)9-7-12)16(21)11-22-17-19-14-4-2-3-5-15(14)23-17/h2-9H,10-11H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide has a molecular weight of 407.36 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 16539636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).