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

C19H21N3O3S3 — CID 135472767

IUPAC5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-ethoxyphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)C(C)(C)C)nc32)cc1
InChIInChI=1S/C19H21N3O3S3/c1-5-25-12-8-6-11(7-9-12)22-15-14(28-18(22)26)16(24)21-17(20-15)27-10-13(23)19(2,3)4/h6-9H,5,10H2,1-4H3,(H,20,21,24)
InChIKeyQTSWRTUBNSQYTA-UHFFFAOYSA-N
MW435.60 g/mol
LogP4.61
Rot. Bonds6

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

5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-ethoxyphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135472767) has the molecular formula C19H21N3O3S3 and a molecular weight of 435.60 g/mol. Its IUPAC name is 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-ethoxyphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-ethoxyphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135472767
Molecular FormulaC19H21N3O3S3
Molecular Weight435.60 g/mol
Exact Mass435.07
IUPAC Name5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-ethoxyphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)C(C)(C)C)nc32)cc1
InChIInChI=1S/C19H21N3O3S3/c1-5-25-12-8-6-11(7-9-12)22-15-14(28-18(22)26)16(24)21-17(20-15)27-10-13(23)19(2,3)4/h6-9H,5,10H2,1-4H3,(H,20,21,24)
InChIKeyQTSWRTUBNSQYTA-UHFFFAOYSA-N
XLogP4.61
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.61
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 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-ethoxyphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-ethoxyphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135472767) is 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-ethoxyphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-ethoxyphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-ethoxyphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)C(C)(C)C)nc32)cc1.
What is the InChIKey of 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-ethoxyphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QTSWRTUBNSQYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S3/c1-5-25-12-8-6-11(7-9-12)22-15-14(28-18(22)26)16(24)21-17(20-15)27-10-13(23)19(2,3)4/h6-9H,5,10H2,1-4H3,(H,20,21,24).
What are the key properties of 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-ethoxyphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-ethoxyphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 435.60 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-ethoxyphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135472767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).