2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one

C24H17ClN6OS2 — CID 158774838

IUPAC2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESClc1ncnc2sc(Cc3ccccc3)nc12.O=c1[nH]cnc2sc(Cc3ccccc3)nc12
InChIInChI=1S/C12H8ClN3S.C12H9N3OS/c13-11-10-12(15-7-14-11)17-9(16-10)6-8-4-2-1-3-5-8;16-11-10-12(14-7-13-11)17-9(15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2;1-5,7H,6H2,(H,13,14,16)
InChIKeyIQIOIAJNJCOHTC-UHFFFAOYSA-N
MW505.03 g/mol
LogP5.30
Rot. Bonds4

About 2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one

2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one (PubChem CID 158774838) has the molecular formula C24H17ClN6OS2 and a molecular weight of 505.03 g/mol. Its IUPAC name is 2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
PubChem CID158774838
Molecular FormulaC24H17ClN6OS2
Molecular Weight505.03 g/mol
Exact Mass504.06
IUPAC Name2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESClc1ncnc2sc(Cc3ccccc3)nc12.O=c1[nH]cnc2sc(Cc3ccccc3)nc12
InChIInChI=1S/C12H8ClN3S.C12H9N3OS/c13-11-10-12(15-7-14-11)17-9(16-10)6-8-4-2-1-3-5-8;16-11-10-12(14-7-13-11)17-9(15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2;1-5,7H,6H2,(H,13,14,16)
InChIKeyIQIOIAJNJCOHTC-UHFFFAOYSA-N
XLogP5.30
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.03
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The IUPAC name of 2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one (CID 158774838) is 2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one is Clc1ncnc2sc(Cc3ccccc3)nc12.O=c1[nH]cnc2sc(Cc3ccccc3)nc12.
What is the InChIKey of 2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The InChIKey is IQIOIAJNJCOHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3S.C12H9N3OS/c13-11-10-12(15-7-14-11)17-9(16-10)6-8-4-2-1-3-5-8;16-11-10-12(14-7-13-11)17-9(15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2;1-5,7H,6H2,(H,13,14,16).
What are the key properties of 2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one has a molecular weight of 505.03 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-chloro-[1,3]thiazolo[5,4-d]pyrimidine;2-benzyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one is sourced from PubChem (CID 158774838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).