(2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

C20H21NO3S2 — CID 8955240

IUPAC(2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOc1ccc(C)cc1COC(=O)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C20H21NO3S2/c1-14-7-8-18(23-2)16(11-14)12-24-19(22)17-6-4-3-5-15(17)13-26-20-21-9-10-25-20/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyRURBRHPGFJYCPK-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.70
Rot. Bonds6

About (2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

(2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 8955240) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID8955240
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC Name(2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOc1ccc(C)cc1COC(=O)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C20H21NO3S2/c1-14-7-8-18(23-2)16(11-14)12-24-19(22)17-6-4-3-5-15(17)13-26-20-21-9-10-25-20/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyRURBRHPGFJYCPK-UHFFFAOYSA-N
XLogP4.70
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of (2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 8955240) is (2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for (2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for (2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is COc1ccc(C)cc1COC(=O)c1ccccc1CSC1=NCCS1.
What is the InChIKey of (2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is RURBRHPGFJYCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S2/c1-14-7-8-18(23-2)16(11-14)12-24-19(22)17-6-4-3-5-15(17)13-26-20-21-9-10-25-20/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of (2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
(2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 387.53 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 8955240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).