2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C12H8Cl2N4OS2 — CID 135673988

IUPAC2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESNc1nc2nc(SCc3cc(Cl)cc(Cl)c3)[nH]c(=O)c2s1
InChIInChI=1S/C12H8Cl2N4OS2/c13-6-1-5(2-7(14)3-6)4-20-12-17-9-8(10(19)18-12)21-11(15)16-9/h1-3H,4H2,(H3,15,16,17,18,19)
InChIKeyLMVSHKRULCZTGO-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.56
Rot. Bonds3

About 2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135673988) has the molecular formula C12H8Cl2N4OS2 and a molecular weight of 359.26 g/mol. Its IUPAC name is 2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135673988
Molecular FormulaC12H8Cl2N4OS2
Molecular Weight359.26 g/mol
Exact Mass357.95
IUPAC Name2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESNc1nc2nc(SCc3cc(Cl)cc(Cl)c3)[nH]c(=O)c2s1
InChIInChI=1S/C12H8Cl2N4OS2/c13-6-1-5(2-7(14)3-6)4-20-12-17-9-8(10(19)18-12)21-11(15)16-9/h1-3H,4H2,(H3,15,16,17,18,19)
InChIKeyLMVSHKRULCZTGO-UHFFFAOYSA-N
XLogP3.56
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-5-[(3,4-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135674015
2-amino-5-[(3,5-difluorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135673990
2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135555955
3-(4-chlorophenyl)-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135951286
2-[(3-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683810
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(4-chlorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136741655
2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575602
2-[(3,5-dichlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 71597837
1,3-dichloro-5-[[(3,5-dichlorophenyl)methyldisulfanyl]methyl]benzene
CID 71341722
4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one
CID 135481509
2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135674018
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7530578

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135673988) is 2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Nc1nc2nc(SCc3cc(Cl)cc(Cl)c3)[nH]c(=O)c2s1.
What is the InChIKey of 2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LMVSHKRULCZTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4OS2/c13-6-1-5(2-7(14)3-6)4-20-12-17-9-8(10(19)18-12)21-11(15)16-9/h1-3H,4H2,(H3,15,16,17,18,19).
What are the key properties of 2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 359.26 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3,5-dichlorophenyl)methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135673988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).