methyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate

C22H19NO3S — CID 142178747

IUPACmethyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate
SMILESCOC(=O)Cc1nc(C2C=Cc3ccccc3S2)oc1-c1ccc(C)cc1
InChIInChI=1S/C22H19NO3S/c1-14-7-9-16(10-8-14)21-17(13-20(24)25-2)23-22(26-21)19-12-11-15-5-3-4-6-18(15)27-19/h3-12,19H,13H2,1-2H3
InChIKeyJQIVMULXAOIEPX-UHFFFAOYSA-N
MW377.47 g/mol
LogP5.23
Rot. Bonds4

About methyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate

methyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate (PubChem CID 142178747) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate
PubChem CID142178747
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Namemethyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate
SMILESCOC(=O)Cc1nc(C2C=Cc3ccccc3S2)oc1-c1ccc(C)cc1
InChIInChI=1S/C22H19NO3S/c1-14-7-9-16(10-8-14)21-17(13-20(24)25-2)23-22(26-21)19-12-11-15-5-3-4-6-18(15)27-19/h3-12,19H,13H2,1-2H3
InChIKeyJQIVMULXAOIEPX-UHFFFAOYSA-N
XLogP5.23
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate?
The IUPAC name of methyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate (CID 142178747) is methyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate?
The canonical SMILES for methyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate is COC(=O)Cc1nc(C2C=Cc3ccccc3S2)oc1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate?
The InChIKey is JQIVMULXAOIEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-14-7-9-16(10-8-14)21-17(13-20(24)25-2)23-22(26-21)19-12-11-15-5-3-4-6-18(15)27-19/h3-12,19H,13H2,1-2H3.
What are the key properties of methyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate?
methyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate has a molecular weight of 377.47 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-methylphenyl)-2-(2H-thiochromen-2-yl)-1,3-oxazol-4-yl]acetate is sourced from PubChem (CID 142178747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).