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

C20H17N3O4S3 — CID 3242719

IUPACethyl 2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1
InChIInChI=1S/C20H17N3O4S3/c1-2-26-15(24)12-29-19-21-17-16(18(25)23(19)13-7-4-3-5-8-13)30-20(28)22(17)11-14-9-6-10-27-14/h3-10H,2,11-12H2,1H3
InChIKeyPFKJTFYVTJTMGY-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.27
Rot. Bonds7

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

ethyl 2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (PubChem CID 3242719) has the molecular formula C20H17N3O4S3 and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl 2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
PubChem CID3242719
Molecular FormulaC20H17N3O4S3
Molecular Weight459.57 g/mol
Exact Mass459.04
IUPAC Nameethyl 2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1
InChIInChI=1S/C20H17N3O4S3/c1-2-26-15(24)12-29-19-21-17-16(18(25)23(19)13-7-4-3-5-8-13)30-20(28)22(17)11-14-9-6-10-27-14/h3-10H,2,11-12H2,1H3
InChIKeyPFKJTFYVTJTMGY-UHFFFAOYSA-N
XLogP4.27
TPSA79.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
Ethyl 2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 1071955
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
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 {[6-(4-fluorophenyl)-3-(2-furylmethyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetate
CID 3245165
N,N-Diethyl-2-({6-[(furan-2-YL)methyl]-7-oxo-3-phenyl-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-D]pyrimidin-5-YL}sulfanyl)acetamide
CID 3491202
2-[[6-(Furan-2-ylmethyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
CID 3659710

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (CID 3242719) is ethyl 2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1.
What is the InChIKey of ethyl 2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The InChIKey is PFKJTFYVTJTMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S3/c1-2-26-15(24)12-29-19-21-17-16(18(25)23(19)13-7-4-3-5-8-13)30-20(28)22(17)11-14-9-6-10-27-14/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
ethyl 2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate has a molecular weight of 459.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(furan-2-ylmethyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is sourced from PubChem (CID 3242719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).