[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C20H16N2O4S2 — CID 7836402

IUPAC[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCOc1cccc(-c2nc(COC(=O)CSc3nc4ccccc4o3)cs2)c1
InChIInChI=1S/C20H16N2O4S2/c1-24-15-6-4-5-13(9-15)19-21-14(11-27-19)10-25-18(23)12-28-20-22-16-7-2-3-8-17(16)26-20/h2-9,11H,10,12H2,1H3
InChIKeyGMYNYIKZWYVRHH-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.80
Rot. Bonds7

About [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 7836402) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID7836402
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCOc1cccc(-c2nc(COC(=O)CSc3nc4ccccc4o3)cs2)c1
InChIInChI=1S/C20H16N2O4S2/c1-24-15-6-4-5-13(9-15)19-21-14(11-27-19)10-25-18(23)12-28-20-22-16-7-2-3-8-17(16)26-20/h2-9,11H,10,12H2,1H3
InChIKeyGMYNYIKZWYVRHH-UHFFFAOYSA-N
XLogP4.80
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 7836402) is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is COc1cccc(-c2nc(COC(=O)CSc3nc4ccccc4o3)cs2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is GMYNYIKZWYVRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c1-24-15-6-4-5-13(9-15)19-21-14(11-27-19)10-25-18(23)12-28-20-22-16-7-2-3-8-17(16)26-20/h2-9,11H,10,12H2,1H3.
What are the key properties of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 412.49 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7836402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).