5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C19H12ClN3OS2 — CID 135535599

IUPAC5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(C=Cc2ccc(Cl)cc2)nc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C19H12ClN3OS2/c20-13-9-6-12(7-10-13)8-11-15-21-17-16(18(24)22-15)26-19(25)23(17)14-4-2-1-3-5-14/h1-11H,(H,21,22,24)
InChIKeyGXVDVPWZOWNHDP-UHFFFAOYSA-N
MW397.91 g/mol
LogP5.33
Rot. Bonds3

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

5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135535599) has the molecular formula C19H12ClN3OS2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135535599
Molecular FormulaC19H12ClN3OS2
Molecular Weight397.91 g/mol
Exact Mass397.01
IUPAC Name5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(C=Cc2ccc(Cl)cc2)nc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C19H12ClN3OS2/c20-13-9-6-12(7-10-13)8-11-15-21-17-16(18(24)22-15)26-19(25)23(17)14-4-2-1-3-5-14/h1-11H,(H,21,22,24)
InChIKeyGXVDVPWZOWNHDP-UHFFFAOYSA-N
XLogP5.33
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.91
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135535599) is 5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(C=Cc2ccc(Cl)cc2)nc2c1sc(=S)n2-c1ccccc1.
What is the InChIKey of 5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GXVDVPWZOWNHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3OS2/c20-13-9-6-12(7-10-13)8-11-15-21-17-16(18(24)22-15)26-19(25)23(17)14-4-2-1-3-5-14/h1-11H,(H,21,22,24).
What are the key properties of 5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 397.91 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135535599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).