2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

C18H16Cl2N2O2S2 — CID 100537743

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCCn1c(=O)sc2cc(NC(=O)CSCc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C18H16Cl2N2O2S2/c1-2-22-15-7-6-11(8-16(15)26-18(22)24)21-17(23)10-25-9-12-13(19)4-3-5-14(12)20/h3-8H,2,9-10H2,1H3,(H,21,23)
InChIKeyHKMGIDRWJGICJH-UHFFFAOYSA-N
MW427.38 g/mol
LogP5.26
Rot. Bonds6

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100537743) has the molecular formula C18H16Cl2N2O2S2 and a molecular weight of 427.38 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
PubChem CID100537743
Molecular FormulaC18H16Cl2N2O2S2
Molecular Weight427.38 g/mol
Exact Mass426.00
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCCn1c(=O)sc2cc(NC(=O)CSCc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C18H16Cl2N2O2S2/c1-2-22-15-7-6-11(8-16(15)26-18(22)24)21-17(23)10-25-9-12-13(19)4-3-5-14(12)20/h3-8H,2,9-10H2,1H3,(H,21,23)
InChIKeyHKMGIDRWJGICJH-UHFFFAOYSA-N
XLogP5.26
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide with MolForge

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Related Compounds

2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100547326
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 100537432
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 100537338
2-(2-chloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539001
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluorophenyl)acetamide
CID 46352529
(2S)-2-(2-chlorophenoxy)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100544446
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)propanamide
CID 100545172
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methylphenoxy)acetamide
CID 22577350
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 100535339
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-naphthalen-2-yloxyacetamide
CID 100547426
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539454
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-phenylsulfanylpropanamide
CID 133203750

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (CID 100537743) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is CCn1c(=O)sc2cc(NC(=O)CSCc3c(Cl)cccc3Cl)ccc21.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is HKMGIDRWJGICJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S2/c1-2-22-15-7-6-11(8-16(15)26-18(22)24)21-17(23)10-25-9-12-13(19)4-3-5-14(12)20/h3-8H,2,9-10H2,1H3,(H,21,23).
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 427.38 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100537743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).