3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

C20H12ClN3O2S — CID 46691435

IUPAC3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1c2oc3ccccc3c2ncn1Cc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C20H12ClN3O2S/c21-15-7-3-1-5-13(15)19-23-12(10-27-19)9-24-11-22-17-14-6-2-4-8-16(14)26-18(17)20(24)25/h1-8,10-11H,9H2
InChIKeyDBWZGMDMGJZYAU-UHFFFAOYSA-N
MW393.86 g/mol
LogP4.97
Rot. Bonds3

About 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 46691435) has the molecular formula C20H12ClN3O2S and a molecular weight of 393.86 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID46691435
Molecular FormulaC20H12ClN3O2S
Molecular Weight393.86 g/mol
Exact Mass393.03
IUPAC Name3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1c2oc3ccccc3c2ncn1Cc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C20H12ClN3O2S/c21-15-7-3-1-5-13(15)19-23-12(10-27-19)9-24-11-22-17-14-6-2-4-8-16(14)26-18(17)20(24)25/h1-8,10-11H,9H2
InChIKeyDBWZGMDMGJZYAU-UHFFFAOYSA-N
XLogP4.97
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 46691435) is 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is O=c1c2oc3ccccc3c2ncn1Cc1csc(-c2ccccc2Cl)n1.
What is the InChIKey of 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is DBWZGMDMGJZYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O2S/c21-15-7-3-1-5-13(15)19-23-12(10-27-19)9-24-11-22-17-14-6-2-4-8-16(14)26-18(17)20(24)25/h1-8,10-11H,9H2.
What are the key properties of 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 393.86 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46691435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).