N,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

C22H22N4O3S3 — CID 3491202

IUPACN,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1Cc1ccco1
InChIInChI=1S/C22H22N4O3S3/c1-3-24(4-2)17(27)14-31-21-23-19-18(20(28)25(21)13-16-11-8-12-29-16)32-22(30)26(19)15-9-6-5-7-10-15/h5-12H,3-4,13-14H2,1-2H3
InChIKeyOYBPNKPXXAKELN-UHFFFAOYSA-N
MW486.64 g/mol
LogP4.58
Rot. Bonds8

About N,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

N,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 3491202) has the molecular formula C22H22N4O3S3 and a molecular weight of 486.64 g/mol. Its IUPAC name is N,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
PubChem CID3491202
Molecular FormulaC22H22N4O3S3
Molecular Weight486.64 g/mol
Exact Mass486.09
IUPAC NameN,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1Cc1ccco1
InChIInChI=1S/C22H22N4O3S3/c1-3-24(4-2)17(27)14-31-21-23-19-18(20(28)25(21)13-16-11-8-12-29-16)32-22(30)26(19)15-9-6-5-7-10-15/h5-12H,3-4,13-14H2,1-2H3
InChIKeyOYBPNKPXXAKELN-UHFFFAOYSA-N
XLogP4.58
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Furylmethyl)-2-[(2-methoxyphenyl)imino]-1,3-thiazolan-4-one
CID 327073
(7Z)-7-(furan-2-ylmethylidene)-3-phenyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1584470
4-amino-3-(4-ethoxyphenyl)-N-(2-furylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 1301315
Methyl 2-(4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazine-6-carboxylate
CID 1518867
5-(2-Furylmethylene)-3-methyl-2-{[4-(4-morpholinyl)phenyl]imino}-1,3-thiazolidin-4-one
CID 1778296
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2052854
2-((3-(4-bromophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 2052891
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2155331
1-{4-[4-(2-Furoyl)-1-piperazinyl]-6-methyl-1-phenyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone
CID 2192024
N-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2484516
6-(2-furylmethyl)-3-(2-methoxyphenyl)-5-(methylthio)-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
CID 3241824
Ethyl {[3-(2-furylmethyl)-7-oxo-6-phenyl-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetate
CID 3242719

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 3491202) is N,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1Cc1ccco1.
What is the InChIKey of N,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The InChIKey is OYBPNKPXXAKELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S3/c1-3-24(4-2)17(27)14-31-21-23-19-18(20(28)25(21)13-16-11-8-12-29-16)32-22(30)26(19)15-9-6-5-7-10-15/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of N,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 486.64 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[6-(furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 3491202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).