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

C26H18ClN3O2S3 — CID 3635815

IUPAC3-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=C(CSc1nc2c(sc(=S)n2Cc2ccccc2)c(=O)n1-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C26H18ClN3O2S3/c27-19-12-7-13-20(14-19)30-24(32)22-23(29(26(33)35-22)15-17-8-3-1-4-9-17)28-25(30)34-16-21(31)18-10-5-2-6-11-18/h1-14H,15-16H2
InChIKeyKCKAETDIDGPMCS-UHFFFAOYSA-N
MW536.10 g/mol
LogP6.65
Rot. Bonds7

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

3-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3635815) has the molecular formula C26H18ClN3O2S3 and a molecular weight of 536.10 g/mol. Its IUPAC name is 3-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3635815
Molecular FormulaC26H18ClN3O2S3
Molecular Weight536.10 g/mol
Exact Mass535.02
IUPAC Name3-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=C(CSc1nc2c(sc(=S)n2Cc2ccccc2)c(=O)n1-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C26H18ClN3O2S3/c27-19-12-7-13-20(14-19)30-24(32)22-23(29(26(33)35-22)15-17-8-3-1-4-9-17)28-25(30)34-16-21(31)18-10-5-2-6-11-18/h1-14H,15-16H2
InChIKeyKCKAETDIDGPMCS-UHFFFAOYSA-N
XLogP6.65
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.10
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5047995
5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 46503149
3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3308487
3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3552858
5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 23877945
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 3140112
ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4640736
N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 98351119
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one
CID 22589661
6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2983129
6-ethyl-2-phenacylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1049646
3-(3-chlorophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16500225

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3635815) is 3-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=C(CSc1nc2c(sc(=S)n2Cc2ccccc2)c(=O)n1-c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 3-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KCKAETDIDGPMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O2S3/c27-19-12-7-13-20(14-19)30-24(32)22-23(29(26(33)35-22)15-17-8-3-1-4-9-17)28-25(30)34-16-21(31)18-10-5-2-6-11-18/h1-14H,15-16H2.
What are the key properties of 3-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 536.10 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(3-chlorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3635815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).