7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C21H12Cl2N4O2S2 — CID 5217824

IUPAC7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1c2ccccc2nc(SCc2cc(=O)n3ccsc3n2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H12Cl2N4O2S2/c22-15-6-5-13(10-16(15)23)27-19(29)14-3-1-2-4-17(14)25-21(27)31-11-12-9-18(28)26-7-8-30-20(26)24-12/h1-10H,11H2
InChIKeyXLBLFVRFIYPSNQ-UHFFFAOYSA-N
MW487.39 g/mol
LogP5.05
Rot. Bonds4

About 7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 5217824) has the molecular formula C21H12Cl2N4O2S2 and a molecular weight of 487.39 g/mol. Its IUPAC name is 7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID5217824
Molecular FormulaC21H12Cl2N4O2S2
Molecular Weight487.39 g/mol
Exact Mass485.98
IUPAC Name7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1c2ccccc2nc(SCc2cc(=O)n3ccsc3n2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H12Cl2N4O2S2/c22-15-6-5-13(10-16(15)23)27-19(29)14-3-1-2-4-17(14)25-21(27)31-11-12-9-18(28)26-7-8-30-20(26)24-12/h1-10H,11H2
InChIKeyXLBLFVRFIYPSNQ-UHFFFAOYSA-N
XLogP5.05
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3448516
7-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2659644
7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 5028308
7-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3250794
7-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55768946
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2415936
3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2809763
7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 16515936
7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86932182
7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one
CID 2725380
3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2729986

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 5217824) is 7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1c2ccccc2nc(SCc2cc(=O)n3ccsc3n2)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XLBLFVRFIYPSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N4O2S2/c22-15-6-5-13(10-16(15)23)27-19(29)14-3-1-2-4-17(14)25-21(27)31-11-12-9-18(28)26-7-8-30-20(26)24-12/h1-10H,11H2.
What are the key properties of 7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 487.39 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 5217824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).