3-(3,4-dimethylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C27H21N3O2S3 — CID 3300895

IUPAC3-(3,4-dimethylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC(=O)c4ccccc4)nc32)cc1C
InChIInChI=1S/C27H21N3O2S3/c1-17-13-14-21(15-18(17)2)29-24-23(35-27(29)33)25(32)30(20-11-7-4-8-12-20)26(28-24)34-16-22(31)19-9-5-3-6-10-19/h3-15H,16H2,1-2H3
InChIKeyQNIQPMFBZOXINE-UHFFFAOYSA-N
MW515.69 g/mol
LogP6.56
Rot. Bonds6

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

3-(3,4-dimethylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3300895) has the molecular formula C27H21N3O2S3 and a molecular weight of 515.69 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3300895
Molecular FormulaC27H21N3O2S3
Molecular Weight515.69 g/mol
Exact Mass515.08
IUPAC Name3-(3,4-dimethylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC(=O)c4ccccc4)nc32)cc1C
InChIInChI=1S/C27H21N3O2S3/c1-17-13-14-21(15-18(17)2)29-24-23(35-27(29)33)25(32)30(20-11-7-4-8-12-20)26(28-24)34-16-22(31)19-9-5-3-6-10-19/h3-15H,16H2,1-2H3
InChIKeyQNIQPMFBZOXINE-UHFFFAOYSA-N
XLogP6.56
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.69
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3300895) is 3-(3,4-dimethylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC(=O)c4ccccc4)nc32)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QNIQPMFBZOXINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S3/c1-17-13-14-21(15-18(17)2)29-24-23(35-27(29)33)25(32)30(20-11-7-4-8-12-20)26(28-24)34-16-22(31)19-9-5-3-6-10-19/h3-15H,16H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(3,4-dimethylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 515.69 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3300895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).