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

C26H20N4O3S3 — CID 23877945

IUPAC5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2sc(=S)n(CCc3ccccc3)c2nc(SCc2cccc([N+](=O)[O-])c2)n1-c1ccccc1
InChIInChI=1S/C26H20N4O3S3/c31-24-22-23(28(26(34)36-22)15-14-18-8-3-1-4-9-18)27-25(29(24)20-11-5-2-6-12-20)35-17-19-10-7-13-21(16-19)30(32)33/h1-13,16H,14-15,17H2
InChIKeyUDASPSWSODZAGF-UHFFFAOYSA-N
MW532.67 g/mol
LogP6.42
Rot. Bonds8

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

5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 23877945) has the molecular formula C26H20N4O3S3 and a molecular weight of 532.67 g/mol. Its IUPAC name is 5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID23877945
Molecular FormulaC26H20N4O3S3
Molecular Weight532.67 g/mol
Exact Mass532.07
IUPAC Name5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2sc(=S)n(CCc3ccccc3)c2nc(SCc2cccc([N+](=O)[O-])c2)n1-c1ccccc1
InChIInChI=1S/C26H20N4O3S3/c31-24-22-23(28(26(34)36-22)15-14-18-8-3-1-4-9-18)27-25(29(24)20-11-5-2-6-12-20)35-17-19-10-7-13-21(16-19)30(32)33/h1-13,16H,14-15,17H2
InChIKeyUDASPSWSODZAGF-UHFFFAOYSA-N
XLogP6.42
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 56.42
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

3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3655034
3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 41486956
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4139205
5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 155977492
3-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3635815
N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide
CID 23793759
N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 23823008
3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 95921392
3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 84603086
5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5061883
2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 3432805

Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 23877945) is 5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=c1c2sc(=S)n(CCc3ccccc3)c2nc(SCc2cccc([N+](=O)[O-])c2)n1-c1ccccc1.
What is the InChIKey of 5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UDASPSWSODZAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3S3/c31-24-22-23(28(26(34)36-22)15-14-18-8-3-1-4-9-18)27-25(29(24)20-11-5-2-6-12-20)35-17-19-10-7-13-21(16-19)30(32)33/h1-13,16H,14-15,17H2.
What are the key properties of 5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 532.67 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 23877945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).