3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C18H18ClN3O3S3 — CID 135496641

IUPAC3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)C(C)(C)C)nc21
InChIInChI=1S/C18H18ClN3O3S3/c1-18(2,3)12(23)8-27-16-20-14-13(15(24)21-16)28-17(26)22(14)10-7-9(19)5-6-11(10)25-4/h5-7H,8H2,1-4H3,(H,20,21,24)
InChIKeyYTCDQCPIILLKOT-UHFFFAOYSA-N
MW456.01 g/mol
LogP4.87
Rot. Bonds5

About 3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135496641) has the molecular formula C18H18ClN3O3S3 and a molecular weight of 456.01 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135496641
Molecular FormulaC18H18ClN3O3S3
Molecular Weight456.01 g/mol
Exact Mass455.02
IUPAC Name3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)C(C)(C)C)nc21
InChIInChI=1S/C18H18ClN3O3S3/c1-18(2,3)12(23)8-27-16-20-14-13(15(24)21-16)28-17(26)22(14)10-7-9(19)5-6-11(10)25-4/h5-7H,8H2,1-4H3,(H,20,21,24)
InChIKeyYTCDQCPIILLKOT-UHFFFAOYSA-N
XLogP4.87
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135496641) is 3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)C(C)(C)C)nc21.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YTCDQCPIILLKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S3/c1-18(2,3)12(23)8-27-16-20-14-13(15(24)21-16)28-17(26)22(14)10-7-9(19)5-6-11(10)25-4/h5-7H,8H2,1-4H3,(H,20,21,24).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 456.01 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-5-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135496641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).