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

C19H14FN3OS3 — CID 4525237

IUPAC3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2c(=S)[nH]c3c(sc(=S)n3-c3cc(C)ccc3F)c2=O)cc1
InChIInChI=1S/C19H14FN3OS3/c1-10-3-6-12(7-4-10)22-17(24)15-16(21-18(22)25)23(19(26)27-15)14-9-11(2)5-8-13(14)20/h3-9H,1-2H3,(H,21,25)
InChIKeyUYKRFAWSDXWUTP-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.39
Rot. Bonds2

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

3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 4525237) has the molecular formula C19H14FN3OS3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID4525237
Molecular FormulaC19H14FN3OS3
Molecular Weight415.54 g/mol
Exact Mass415.03
IUPAC Name3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2c(=S)[nH]c3c(sc(=S)n3-c3cc(C)ccc3F)c2=O)cc1
InChIInChI=1S/C19H14FN3OS3/c1-10-3-6-12(7-4-10)22-17(24)15-16(21-18(22)25)23(19(26)27-15)14-9-11(2)5-8-13(14)20/h3-9H,1-2H3,(H,21,25)
InChIKeyUYKRFAWSDXWUTP-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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Related Compounds

3,5-diphenyl-2-thioxo-2,3,5,6-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 2860217
5-(4-methylphenyl)-3-phenyl-2-thioxo-2,3,5,6-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 3121403
4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 4073188
4-amino-N-(4-fluorophenyl)-3-(2-methylphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 4090310
4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-5-thiazolecarboxamide
CID 4112347
3,6-Diphenyl-5-sulfanyl-2-thioxo-thiazolo[4,5-d]pyrimidin-7-one
CID 3003120
5-(4-fluorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 2859850
4-amino-N-(4-methylbenzyl)-2-thioxo-3-(p-tolyl)-2,3-dihydrothiazole-5-carboxamide
CID 42585339
[4-Amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2385014
6-(o-Tolyl)-3-phenyl-5-sulfanyl-2-thioxo-thiazolo[4,5-d]pyrimidin-7-one
CID 3003121
6-(m-Tolyl)-3-phenyl-5-sulfanyl-2-thioxo-thiazolo[4,5-d]pyrimidin-7-one
CID 3003122
3-(o-Tolyl)-6-phenyl-5-sulfanyl-2-thioxo-thiazolo[4,5-d]pyrimidin-7-one
CID 3003123

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 4525237) is 3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccc(-n2c(=S)[nH]c3c(sc(=S)n3-c3cc(C)ccc3F)c2=O)cc1.
What is the InChIKey of 3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UYKRFAWSDXWUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3OS3/c1-10-3-6-12(7-4-10)22-17(24)15-16(21-18(22)25)23(19(26)27-15)14-9-11(2)5-8-13(14)20/h3-9H,1-2H3,(H,21,25).
What are the key properties of 3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-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-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 4525237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).