2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C18H16N2O5S — CID 2815883

IUPAC2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(C2=NOC(CN3C(=O)c4ccccc4S3(=O)=O)C2)cc1
InChIInChI=1S/C18H16N2O5S/c1-24-13-8-6-12(7-9-13)16-10-14(25-19-16)11-20-18(21)15-4-2-3-5-17(15)26(20,22)23/h2-9,14H,10-11H2,1H3
InChIKeyUOFBTAKGZNRPGD-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.03
Rot. Bonds4

About 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2815883) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2815883
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(C2=NOC(CN3C(=O)c4ccccc4S3(=O)=O)C2)cc1
InChIInChI=1S/C18H16N2O5S/c1-24-13-8-6-12(7-9-13)16-10-14(25-19-16)11-20-18(21)15-4-2-3-5-17(15)26(20,22)23/h2-9,14H,10-11H2,1H3
InChIKeyUOFBTAKGZNRPGD-UHFFFAOYSA-N
XLogP2.03
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 2815883) is 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1ccc(C2=NOC(CN3C(=O)c4ccccc4S3(=O)=O)C2)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is UOFBTAKGZNRPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-24-13-8-6-12(7-9-13)16-10-14(25-19-16)11-20-18(21)15-4-2-3-5-17(15)26(20,22)23/h2-9,14H,10-11H2,1H3.
What are the key properties of 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 372.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2815883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).