3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C19H13Cl2N3O2S3 — CID 75187035

IUPAC3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(Cl)cc1N1C(=S)SC2C(=O)N=C(SCc3ccc(Cl)cc3)N=C21
InChIInChI=1S/C19H13Cl2N3O2S3/c1-26-14-7-6-12(21)8-13(14)24-16-15(29-19(24)27)17(25)23-18(22-16)28-9-10-2-4-11(20)5-3-10/h2-8,15H,9H2,1H3
InChIKeyWQCFLINVBUOUCZ-UHFFFAOYSA-N
MW482.44 g/mol
LogP5.44
Rot. Bonds4

About 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 75187035) has the molecular formula C19H13Cl2N3O2S3 and a molecular weight of 482.44 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID75187035
Molecular FormulaC19H13Cl2N3O2S3
Molecular Weight482.44 g/mol
Exact Mass480.95
IUPAC Name3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(Cl)cc1N1C(=S)SC2C(=O)N=C(SCc3ccc(Cl)cc3)N=C21
InChIInChI=1S/C19H13Cl2N3O2S3/c1-26-14-7-6-12(21)8-13(14)24-16-15(29-19(24)27)17(25)23-18(22-16)28-9-10-2-4-11(20)5-3-10/h2-8,15H,9H2,1H3
InChIKeyWQCFLINVBUOUCZ-UHFFFAOYSA-N
XLogP5.44
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(3aS,6aR)-3-(5-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 75187035) is 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccc(Cl)cc1N1C(=S)SC2C(=O)N=C(SCc3ccc(Cl)cc3)N=C21.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is WQCFLINVBUOUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O2S3/c1-26-14-7-6-12(21)8-13(14)24-16-15(29-19(24)27)17(25)23-18(22-16)28-9-10-2-4-11(20)5-3-10/h2-8,15H,9H2,1H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 482.44 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-2-sulfanylidene-7aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 75187035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).