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

C16H12N2O4S2 — CID 17477397

IUPAC2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1oc(-c2cccs2)nc1CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H12N2O4S2/c1-10-12(17-15(22-10)13-6-4-8-23-13)9-18-16(19)11-5-2-3-7-14(11)24(18,20)21/h2-8H,9H2,1H3
InChIKeyKUZCUZITOKTGEC-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.06
Rot. Bonds3

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

2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 17477397) has the molecular formula C16H12N2O4S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID17477397
Molecular FormulaC16H12N2O4S2
Molecular Weight360.42 g/mol
Exact Mass360.02
IUPAC Name2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1oc(-c2cccs2)nc1CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H12N2O4S2/c1-10-12(17-15(22-10)13-6-4-8-23-13)9-18-16(19)11-5-2-3-7-14(11)24(18,20)21/h2-8H,9H2,1H3
InChIKeyKUZCUZITOKTGEC-UHFFFAOYSA-N
XLogP3.06
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 17477397) is 2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1oc(-c2cccs2)nc1CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is KUZCUZITOKTGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S2/c1-10-12(17-15(22-10)13-6-4-8-23-13)9-18-16(19)11-5-2-3-7-14(11)24(18,20)21/h2-8H,9H2,1H3.
What are the key properties of 2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 360.42 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 17477397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).