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

C18H17ClN2OS3 — CID 7604657

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CSc2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C18H17ClN2OS3/c1-12-2-5-14(6-3-12)23-9-8-20-17(22)11-24-18-21-15-10-13(19)4-7-16(15)25-18/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyGGYHACICMTYNDC-UHFFFAOYSA-N
MW409.00 g/mol
LogP5.26
Rot. Bonds7

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

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 7604657) has the molecular formula C18H17ClN2OS3 and a molecular weight of 409.00 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID7604657
Molecular FormulaC18H17ClN2OS3
Molecular Weight409.00 g/mol
Exact Mass408.02
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CSc2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C18H17ClN2OS3/c1-12-2-5-14(6-3-12)23-9-8-20-17(22)11-24-18-21-15-10-13(19)4-7-16(15)25-18/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyGGYHACICMTYNDC-UHFFFAOYSA-N
XLogP5.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.00
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 23762047
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4060181
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-pentan-3-ylacetamide
CID 3923725
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
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
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-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2338034
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 27893353
tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 47095527
N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 611990

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 7604657) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)CSc2nc3cc(Cl)ccc3s2)cc1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is GGYHACICMTYNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS3/c1-12-2-5-14(6-3-12)23-9-8-20-17(22)11-24-18-21-15-10-13(19)4-7-16(15)25-18/h2-7,10H,8-9,11H2,1H3,(H,20,22).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 409.00 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 7604657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).