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

C27H21N5O2S3 — CID 3285862

IUPAC5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCc4nc5ccccc5[nH]4)nc32)c1
InChIInChI=1S/C27H21N5O2S3/c1-16-8-3-6-13-21(16)32-25(33)23-24(31(27(35)37-23)17-9-7-10-18(14-17)34-2)30-26(32)36-15-22-28-19-11-4-5-12-20(19)29-22/h3-14H,15H2,1-2H3,(H,28,29)
InChIKeyYRGDIUWZIKDBER-UHFFFAOYSA-N
MW543.70 g/mol
LogP6.45
Rot. Bonds6

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

5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3285862) has the molecular formula C27H21N5O2S3 and a molecular weight of 543.70 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3285862
Molecular FormulaC27H21N5O2S3
Molecular Weight543.70 g/mol
Exact Mass543.09
IUPAC Name5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCc4nc5ccccc5[nH]4)nc32)c1
InChIInChI=1S/C27H21N5O2S3/c1-16-8-3-6-13-21(16)32-25(33)23-24(31(27(35)37-23)17-9-7-10-18(14-17)34-2)30-26(32)36-15-22-28-19-11-4-5-12-20(19)29-22/h3-14H,15H2,1-2H3,(H,28,29)
InChIKeyYRGDIUWZIKDBER-UHFFFAOYSA-N
XLogP6.45
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3285862) is 5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCc4nc5ccccc5[nH]4)nc32)c1.
What is the InChIKey of 5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YRGDIUWZIKDBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2S3/c1-16-8-3-6-13-21(16)32-25(33)23-24(31(27(35)37-23)17-9-7-10-18(14-17)34-2)30-26(32)36-15-22-28-19-11-4-5-12-20(19)29-22/h3-14H,15H2,1-2H3,(H,28,29).
What are the key properties of 5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 543.70 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3285862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).