2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C18H14N2O5S — CID 155536422

IUPAC2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cccc(-c2cc(CN3C(=O)c4ccccc4S3(=O)=O)on2)c1
InChIInChI=1S/C18H14N2O5S/c1-24-13-6-4-5-12(9-13)16-10-14(25-19-16)11-20-18(21)15-7-2-3-8-17(15)26(20,22)23/h2-10H,11H2,1H3
InChIKeyVBKZWPKRNSRHJY-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.69
Rot. Bonds4

About 2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 155536422) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID155536422
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cccc(-c2cc(CN3C(=O)c4ccccc4S3(=O)=O)on2)c1
InChIInChI=1S/C18H14N2O5S/c1-24-13-6-4-5-12(9-13)16-10-14(25-19-16)11-20-18(21)15-7-2-3-8-17(15)26(20,22)23/h2-10H,11H2,1H3
InChIKeyVBKZWPKRNSRHJY-UHFFFAOYSA-N
XLogP2.69
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 155536422) is 2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1cccc(-c2cc(CN3C(=O)c4ccccc4S3(=O)=O)on2)c1.
What is the InChIKey of 2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is VBKZWPKRNSRHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-24-13-6-4-5-12(9-13)16-10-14(25-19-16)11-20-18(21)15-7-2-3-8-17(15)26(20,22)23/h2-10H,11H2,1H3.
What are the key properties of 2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 370.39 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 155536422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).