3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C19H14FN3OS3 — CID 4067371

IUPAC3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(=S)[nH]c32)cc1C
InChIInChI=1S/C19H14FN3OS3/c1-10-3-6-14(9-11(10)2)22-16-15(27-19(22)26)17(24)23(18(25)21-16)13-7-4-12(20)5-8-13/h3-9H,1-2H3,(H,21,25)
InChIKeyYWRQIQIAVXYLDZ-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.39
Rot. Bonds2

About 3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 4067371) has the molecular formula C19H14FN3OS3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID4067371
Molecular FormulaC19H14FN3OS3
Molecular Weight415.54 g/mol
Exact Mass415.03
IUPAC Name3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(=S)[nH]c32)cc1C
InChIInChI=1S/C19H14FN3OS3/c1-10-3-6-14(9-11(10)2)22-16-15(27-19(22)26)17(24)23(18(25)21-16)13-7-4-12(20)5-8-13/h3-9H,1-2H3,(H,21,25)
InChIKeyYWRQIQIAVXYLDZ-UHFFFAOYSA-N
XLogP5.39
TPSA42.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 4067371) is 3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(=S)[nH]c32)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YWRQIQIAVXYLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3OS3/c1-10-3-6-14(9-11(10)2)22-16-15(27-19(22)26)17(24)23(18(25)21-16)13-7-4-12(20)5-8-13/h3-9H,1-2H3,(H,21,25).
What are the key properties of 3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 415.54 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 4067371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).