2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide

C21H20Cl2N2OS2 — CID 18871576

IUPAC2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1nc(SCC(=O)NCCc2ccccc2)sc1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H20Cl2N2OS2/c1-14-19(12-16-11-17(22)7-8-18(16)23)28-21(25-14)27-13-20(26)24-10-9-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,26)
InChIKeyBGUNFCVYTZYYIR-UHFFFAOYSA-N
MW451.44 g/mol
LogP5.80
Rot. Bonds8

About 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide

2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 18871576) has the molecular formula C21H20Cl2N2OS2 and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID18871576
Molecular FormulaC21H20Cl2N2OS2
Molecular Weight451.44 g/mol
Exact Mass450.04
IUPAC Name2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1nc(SCC(=O)NCCc2ccccc2)sc1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H20Cl2N2OS2/c1-14-19(12-16-11-17(22)7-8-18(16)23)28-21(25-14)27-13-20(26)24-10-9-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,26)
InChIKeyBGUNFCVYTZYYIR-UHFFFAOYSA-N
XLogP5.80
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 18871576) is 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide is Cc1nc(SCC(=O)NCCc2ccccc2)sc1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is BGUNFCVYTZYYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2OS2/c1-14-19(12-16-11-17(22)7-8-18(16)23)28-21(25-14)27-13-20(26)24-10-9-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,26).
What are the key properties of 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 451.44 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 18871576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).