2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide

C16H15BrN2OS3 — CID 55742857

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide
SMILESCN(Cc1cc(Br)cs1)C(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C16H15BrN2OS3/c1-19(7-12-6-11(17)8-22-12)16(20)10-21-9-15-18-13-4-2-3-5-14(13)23-15/h2-6,8H,7,9-10H2,1H3
InChIKeyMRSGBYQQFSRRDR-UHFFFAOYSA-N
MW427.41 g/mol
LogP5.01
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide (PubChem CID 55742857) has the molecular formula C16H15BrN2OS3 and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide
PubChem CID55742857
Molecular FormulaC16H15BrN2OS3
Molecular Weight427.41 g/mol
Exact Mass425.95
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide
SMILESCN(Cc1cc(Br)cs1)C(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C16H15BrN2OS3/c1-19(7-12-6-11(17)8-22-12)16(20)10-21-9-15-18-13-4-2-3-5-14(13)23-15/h2-6,8H,7,9-10H2,1H3
InChIKeyMRSGBYQQFSRRDR-UHFFFAOYSA-N
XLogP5.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573213
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 46662340
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide
CID 46421732
2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 9439212
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 16539636
N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 38810609
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 55889849
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-N-methylfuran-2-carboxamide
CID 18117583

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide (CID 55742857) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide is CN(Cc1cc(Br)cs1)C(=O)CSCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide?
The InChIKey is MRSGBYQQFSRRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS3/c1-19(7-12-6-11(17)8-22-12)16(20)10-21-9-15-18-13-4-2-3-5-14(13)23-15/h2-6,8H,7,9-10H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide has a molecular weight of 427.41 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 55742857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).