3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one

C16H9NO2S2 — CID 154585865

IUPAC3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one
SMILESO=c1oc(-c2csc(-c3cccs3)n2)cc2ccccc12
InChIInChI=1S/C16H9NO2S2/c18-16-11-5-2-1-4-10(11)8-13(19-16)12-9-21-15(17-12)14-6-3-7-20-14/h1-9H
InChIKeyKAUYRLDCLHQVAP-UHFFFAOYSA-N
MW311.39 g/mol
LogP4.64
Rot. Bonds2

About 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one

3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one (PubChem CID 154585865) has the molecular formula C16H9NO2S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one.

Molecular Properties

Compound Name3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one
PubChem CID154585865
Molecular FormulaC16H9NO2S2
Molecular Weight311.39 g/mol
Exact Mass311.01
IUPAC Name3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one
SMILESO=c1oc(-c2csc(-c3cccs3)n2)cc2ccccc12
InChIInChI=1S/C16H9NO2S2/c18-16-11-5-2-1-4-10(11)8-13(19-16)12-9-21-15(17-12)14-6-3-7-20-14/h1-9H
InChIKeyKAUYRLDCLHQVAP-UHFFFAOYSA-N
XLogP4.64
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one?
The IUPAC name of 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one (CID 154585865) is 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one.
What is the SMILES notation for 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one?
The canonical SMILES for 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one is O=c1oc(-c2csc(-c3cccs3)n2)cc2ccccc12.
What is the InChIKey of 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one?
The InChIKey is KAUYRLDCLHQVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO2S2/c18-16-11-5-2-1-4-10(11)8-13(19-16)12-9-21-15(17-12)14-6-3-7-20-14/h1-9H.
What are the key properties of 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one?
3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one has a molecular weight of 311.39 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one is sourced from PubChem (CID 154585865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).