2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide

C20H19ClN2O2S2 — CID 16900611

IUPAC2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide
SMILESCOc1cc(C)ccc1NC(=O)Cc1csc(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C20H19ClN2O2S2/c1-13-6-7-17(18(8-13)25-2)23-19(24)10-16-12-27-20(22-16)26-11-14-4-3-5-15(21)9-14/h3-9,12H,10-11H2,1-2H3,(H,23,24)
InChIKeyNDQJEMGVNHOYDE-UHFFFAOYSA-N
MW418.97 g/mol
LogP5.59
Rot. Bonds7

About 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide

2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide (PubChem CID 16900611) has the molecular formula C20H19ClN2O2S2 and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide
PubChem CID16900611
Molecular FormulaC20H19ClN2O2S2
Molecular Weight418.97 g/mol
Exact Mass418.06
IUPAC Name2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide
SMILESCOc1cc(C)ccc1NC(=O)Cc1csc(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C20H19ClN2O2S2/c1-13-6-7-17(18(8-13)25-2)23-19(24)10-16-12-27-20(22-16)26-11-14-4-3-5-15(21)9-14/h3-9,12H,10-11H2,1-2H3,(H,23,24)
InChIKeyNDQJEMGVNHOYDE-UHFFFAOYSA-N
XLogP5.59
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900616
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-ethylphenyl)acetamide
CID 16900558
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2,6-dimethylphenyl)acetamide
CID 16900584
N-(2,4-dimethoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16839739
N-(2-methoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900318
N-(2-methoxy-4-methylphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899510
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 16900526
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 16900521
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyphenyl)acetamide
CID 16900442
2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16900730
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16900519
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methylbutyl)acetamide
CID 16900525

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide (CID 16900611) is 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide is COc1cc(C)ccc1NC(=O)Cc1csc(SCc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide?
The InChIKey is NDQJEMGVNHOYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S2/c1-13-6-7-17(18(8-13)25-2)23-19(24)10-16-12-27-20(22-16)26-11-14-4-3-5-15(21)9-14/h3-9,12H,10-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide?
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide has a molecular weight of 418.97 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide is sourced from PubChem (CID 16900611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).