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

C24H24N4O3S3 — CID 3526580

IUPACN,N-diethyl-2-[[6-(2-methoxyphenyl)-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)n1-c1ccccc1OC
InChIInChI=1S/C24H24N4O3S3/c1-4-26(5-2)19(29)15-33-23-25-21-20(34-24(32)27(21)16-11-7-6-8-12-16)22(30)28(23)17-13-9-10-14-18(17)31-3/h6-14H,4-5,15H2,1-3H3
InChIKeyOKNFFBVNBKTRHK-UHFFFAOYSA-N
MW512.68 g/mol
LogP4.94
Rot. Bonds8

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

N,N-diethyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 3526580) has the molecular formula C24H24N4O3S3 and a molecular weight of 512.68 g/mol. Its IUPAC name is N,N-diethyl-2-[[6-(2-methoxyphenyl)-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-(2-methoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
PubChem CID3526580
Molecular FormulaC24H24N4O3S3
Molecular Weight512.68 g/mol
Exact Mass512.10
IUPAC NameN,N-diethyl-2-[[6-(2-methoxyphenyl)-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)n1-c1ccccc1OC
InChIInChI=1S/C24H24N4O3S3/c1-4-26(5-2)19(29)15-33-23-25-21-20(34-24(32)27(21)16-11-7-6-8-12-16)22(30)28(23)17-13-9-10-14-18(17)31-3/h6-14H,4-5,15H2,1-3H3
InChIKeyOKNFFBVNBKTRHK-UHFFFAOYSA-N
XLogP4.94
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.94
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-methoxyphenyl)-2-(propylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155273
3-(2-methoxyphenyl)-N-phenyl-1,3-thiazinan-2-imine
CID 302451
7-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2100312
N-(4-fluorophenyl)-2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155253
N-cyclohexyl-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155260
3-(4-Methoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155295
7-[[4-(2-Methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2461965
3-allyl-4-amino-N-(2-methoxyphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 3240288
2-[[6-(2,4-dimethoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N,N-diethylacetamide
CID 3256619
{[3-(4-Ethoxyphenyl)-7-oxo-6-phenyl-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 3489342
6-(2,4-dimethoxyphenyl)-5-[(3,3-dimethyl-2-oxobutyl)thio]-3-phenyl-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
CID 3554819
Ethyl {[3,6-bis(2-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetate
CID 3642700

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[6-(2-methoxyphenyl)-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-(2-methoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 3526580) is N,N-diethyl-2-[[6-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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)n1-c1ccccc1OC.
What is the InChIKey of N,N-diethyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The InChIKey is OKNFFBVNBKTRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S3/c1-4-26(5-2)19(29)15-33-23-25-21-20(34-24(32)27(21)16-11-7-6-8-12-16)22(30)28(23)17-13-9-10-14-18(17)31-3/h6-14H,4-5,15H2,1-3H3.
What are the key properties of N,N-diethyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 512.68 g/mol, XLogP of 4.94, 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-(2-methoxyphenyl)-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 3526580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).