2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

C17H13Cl3N2OS2 — CID 23762047

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl3N2OS2/c18-11-2-1-10(13(20)7-11)5-6-21-16(23)9-24-17-22-14-8-12(19)3-4-15(14)25-17/h1-4,7-8H,5-6,9H2,(H,21,23)
InChIKeyVJPYLFFDDLHXRK-UHFFFAOYSA-N
MW431.80 g/mol
LogP5.71
Rot. Bonds6

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (PubChem CID 23762047) has the molecular formula C17H13Cl3N2OS2 and a molecular weight of 431.80 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
PubChem CID23762047
Molecular FormulaC17H13Cl3N2OS2
Molecular Weight431.80 g/mol
Exact Mass429.95
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl3N2OS2/c18-11-2-1-10(13(20)7-11)5-6-21-16(23)9-24-17-22-14-8-12(19)3-4-15(14)25-17/h1-4,7-8H,5-6,9H2,(H,21,23)
InChIKeyVJPYLFFDDLHXRK-UHFFFAOYSA-N
XLogP5.71
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.80
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4060181
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7604657
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
N-[2-(2,4-dichlorophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 9454283
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2370003
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 5024075
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 3923725
N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 611990
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[7-[[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325039
N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3940496
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 5111057
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2542629

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (CID 23762047) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is O=C(CSc1nc2cc(Cl)ccc2s1)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The InChIKey is VJPYLFFDDLHXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2OS2/c18-11-2-1-10(13(20)7-11)5-6-21-16(23)9-24-17-22-14-8-12(19)3-4-15(14)25-17/h1-4,7-8H,5-6,9H2,(H,21,23).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide has a molecular weight of 431.80 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 23762047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).