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

C18H17ClN2O3S2 — CID 2542629

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nc3cc(Cl)ccc3s2)cc1OC
InChIInChI=1S/C18H17ClN2O3S2/c1-23-14-5-3-11(7-15(14)24-2)9-20-17(22)10-25-18-21-13-8-12(19)4-6-16(13)26-18/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyFPQLPKQAUYFWGT-UHFFFAOYSA-N
MW408.93 g/mol
LogP4.38
Rot. Bonds7

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

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 2542629) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID2542629
Molecular FormulaC18H17ClN2O3S2
Molecular Weight408.93 g/mol
Exact Mass408.04
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nc3cc(Cl)ccc3s2)cc1OC
InChIInChI=1S/C18H17ClN2O3S2/c1-23-14-5-3-11(7-15(14)24-2)9-20-17(22)10-25-18-21-13-8-12(19)4-6-16(13)26-18/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyFPQLPKQAUYFWGT-UHFFFAOYSA-N
XLogP4.38
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4060181
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736
2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 102366945
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9454278
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 3978935
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-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7604657
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 100556342
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 5024075
5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid
CID 2440783

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 2542629) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2nc3cc(Cl)ccc3s2)cc1OC.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is FPQLPKQAUYFWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-23-14-5-3-11(7-15(14)24-2)9-20-17(22)10-25-18-21-13-8-12(19)4-6-16(13)26-18/h3-8H,9-10H2,1-2H3,(H,20,22).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 408.93 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 2542629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).