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

C18H12FN3OS3 — CID 4068565

IUPAC6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c21
InChIInChI=1S/C18H12FN3OS3/c1-10-4-2-3-5-13(10)22-15-14(26-18(22)25)16(23)21(17(24)20-15)12-8-6-11(19)7-9-12/h2-9H,1H3,(H,20,24)
InChIKeyVLKNXAXDCHYWAE-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.08
Rot. Bonds2

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

6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 4068565) has the molecular formula C18H12FN3OS3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID4068565
Molecular FormulaC18H12FN3OS3
Molecular Weight401.51 g/mol
Exact Mass401.01
IUPAC Name6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c21
InChIInChI=1S/C18H12FN3OS3/c1-10-4-2-3-5-13(10)22-15-14(26-18(22)25)16(23)21(17(24)20-15)12-8-6-11(19)7-9-12/h2-9H,1H3,(H,20,24)
InChIKeyVLKNXAXDCHYWAE-UHFFFAOYSA-N
XLogP5.08
TPSA42.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.08
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 6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 4068565) is 6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c21.
What is the InChIKey of 6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VLKNXAXDCHYWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3OS3/c1-10-4-2-3-5-13(10)22-15-14(26-18(22)25)16(23)21(17(24)20-15)12-8-6-11(19)7-9-12/h2-9H,1H3,(H,20,24).
What are the key properties of 6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 401.51 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 4068565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).