2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide

C21H26N4O3S3 — CID 135472741

IUPAC2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c(=O)[nH]1
InChIInChI=1S/C21H26N4O3S3/c1-4-11-24(12-5-2)16(26)13-30-20-22-18-17(19(27)23-20)31-21(29)25(18)14-7-9-15(10-8-14)28-6-3/h7-10H,4-6,11-13H2,1-3H3,(H,22,23,27)
InChIKeyGJMYBHQSALMHCT-UHFFFAOYSA-N
MW478.67 g/mol
LogP4.64
Rot. Bonds10

About 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide

2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide (PubChem CID 135472741) has the molecular formula C21H26N4O3S3 and a molecular weight of 478.67 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide
PubChem CID135472741
Molecular FormulaC21H26N4O3S3
Molecular Weight478.67 g/mol
Exact Mass478.12
IUPAC Name2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c(=O)[nH]1
InChIInChI=1S/C21H26N4O3S3/c1-4-11-24(12-5-2)16(26)13-30-20-22-18-17(19(27)23-20)31-21(29)25(18)14-7-9-15(10-8-14)28-6-3/h7-10H,4-6,11-13H2,1-3H3,(H,22,23,27)
InChIKeyGJMYBHQSALMHCT-UHFFFAOYSA-N
XLogP4.64
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 54.64
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 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide?
The IUPAC name of 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide (CID 135472741) is 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide.
What is the SMILES notation for 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide?
The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide is CCCN(CCC)C(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c(=O)[nH]1.
What is the InChIKey of 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide?
The InChIKey is GJMYBHQSALMHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S3/c1-4-11-24(12-5-2)16(26)13-30-20-22-18-17(19(27)23-20)31-21(29)25(18)14-7-9-15(10-8-14)28-6-3/h7-10H,4-6,11-13H2,1-3H3,(H,22,23,27).
What are the key properties of 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide?
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide has a molecular weight of 478.67 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-dipropylacetamide is sourced from PubChem (CID 135472741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).