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

C28H24N4O3S3 — CID 3655034

IUPAC3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(C)c1-n1c(SCc2cccc([N+](=O)[O-])c2)nc2c(sc(=S)n2-c2c(C)cccc2C)c1=O
InChIInChI=1S/C28H24N4O3S3/c1-16-8-5-9-17(2)22(16)30-25-24(38-28(30)36)26(33)31(23-18(3)10-6-11-19(23)4)27(29-25)37-15-20-12-7-13-21(14-20)32(34)35/h5-14H,15H2,1-4H3
InChIKeyJEDJXDBWPGHHNG-UHFFFAOYSA-N
MW560.73 g/mol
LogP7.40
Rot. Bonds6

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

3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3655034) has the molecular formula C28H24N4O3S3 and a molecular weight of 560.73 g/mol. Its IUPAC name is 3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3655034
Molecular FormulaC28H24N4O3S3
Molecular Weight560.73 g/mol
Exact Mass560.10
IUPAC Name3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(C)c1-n1c(SCc2cccc([N+](=O)[O-])c2)nc2c(sc(=S)n2-c2c(C)cccc2C)c1=O
InChIInChI=1S/C28H24N4O3S3/c1-16-8-5-9-17(2)22(16)30-25-24(38-28(30)36)26(33)31(23-18(3)10-6-11-19(23)4)27(29-25)37-15-20-12-7-13-21(14-20)32(34)35/h5-14H,15H2,1-4H3
InChIKeyJEDJXDBWPGHHNG-UHFFFAOYSA-N
XLogP7.40
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 23877945
1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650110
3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 95921392
5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5061883
3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3511846
ethyl 2-[[6-(4-bromophenyl)-3-(2,6-dimethylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
CID 3568345
3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3308490
4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine
CID 24700555
3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5005020
(7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2384825
4-[4-(2-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 2595332
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3655034) is 3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1cccc(C)c1-n1c(SCc2cccc([N+](=O)[O-])c2)nc2c(sc(=S)n2-c2c(C)cccc2C)c1=O.
What is the InChIKey of 3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is JEDJXDBWPGHHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S3/c1-16-8-5-9-17(2)22(16)30-25-24(38-28(30)36)26(33)31(23-18(3)10-6-11-19(23)4)27(29-25)37-15-20-12-7-13-21(14-20)32(34)35/h5-14H,15H2,1-4H3.
What are the key properties of 3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 560.73 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3655034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).