7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C14H8ClN3O2S2 — CID 2374213

IUPAC7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSc2nc3cc(Cl)ccc3o2)nc2sccn12
InChIInChI=1S/C14H8ClN3O2S2/c15-8-1-2-11-10(5-8)17-14(20-11)22-7-9-6-12(19)18-3-4-21-13(18)16-9/h1-6H,7H2
InChIKeyJUDVEVHMZNKGDF-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.84
Rot. Bonds3

About 7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2374213) has the molecular formula C14H8ClN3O2S2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2374213
Molecular FormulaC14H8ClN3O2S2
Molecular Weight349.82 g/mol
Exact Mass348.97
IUPAC Name7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSc2nc3cc(Cl)ccc3o2)nc2sccn12
InChIInChI=1S/C14H8ClN3O2S2/c15-8-1-2-11-10(5-8)17-14(20-11)22-7-9-6-12(19)18-3-4-21-13(18)16-9/h1-6H,7H2
InChIKeyJUDVEVHMZNKGDF-UHFFFAOYSA-N
XLogP3.84
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2374213) is 7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CSc2nc3cc(Cl)ccc3o2)nc2sccn12.
What is the InChIKey of 7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JUDVEVHMZNKGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3O2S2/c15-8-1-2-11-10(5-8)17-14(20-11)22-7-9-6-12(19)18-3-4-21-13(18)16-9/h1-6H,7H2.
What are the key properties of 7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 349.82 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2374213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).