ethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate

C21H23N3O4S2 — CID 2118626

IUPACethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1cn2c(=O)cc(CSCC(=O)Nc3ccc(C)c(C)c3)nc2s1
InChIInChI=1S/C21H23N3O4S2/c1-4-28-20(27)9-17-10-24-19(26)8-16(23-21(24)30-17)11-29-12-18(25)22-15-6-5-13(2)14(3)7-15/h5-8,10H,4,9,11-12H2,1-3H3,(H,22,25)
InChIKeyBIYDGMUSKQFINS-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.35
Rot. Bonds8

About ethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate

ethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate (PubChem CID 2118626) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is ethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate
PubChem CID2118626
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Nameethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1cn2c(=O)cc(CSCC(=O)Nc3ccc(C)c(C)c3)nc2s1
InChIInChI=1S/C21H23N3O4S2/c1-4-28-20(27)9-17-10-24-19(26)8-16(23-21(24)30-17)11-29-12-18(25)22-15-6-5-13(2)14(3)7-15/h5-8,10H,4,9,11-12H2,1-3H3,(H,22,25)
InChIKeyBIYDGMUSKQFINS-UHFFFAOYSA-N
XLogP3.35
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,5-dimethylphenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4287548
2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(2,5-dimethylphenyl)acetamide
CID 5051072
N-(4-Methylphenyl)-2-[({5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]acetamide
CID 8264012
N-(2,4-Dimethylphenyl)-2-[({5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]acetamide
CID 20961894
N-(2,3-Dimethylphenyl)-2-[({5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]acetamide
CID 20961893
N-(3,5-Dimethylphenyl)-2-[({5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]acetamide
CID 20961895
2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 3687615
2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(3,5-dimethylphenyl)acetamide
CID 5167013
N-(3,4-Dimethylphenyl)-1-methyl-2-{[2-(morpholin-4-YL)-2-oxoethyl]sulfanyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 7217135
N-(2,4-Dimethylphenyl)-2-[({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]acetamide
CID 20961916
N-(2,3-Dihydro-1H-inden-5-YL)-2-[(4-hydroxy-6-propylpyrimidin-2-YL)sulfanyl]acetamide
CID 135412966
Ethyl 4-{[3-(3,4-dimethylphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}-3-oxobutanoate
CID 135422435

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate (CID 2118626) is ethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate is CCOC(=O)Cc1cn2c(=O)cc(CSCC(=O)Nc3ccc(C)c(C)c3)nc2s1.
What is the InChIKey of ethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate?
The InChIKey is BIYDGMUSKQFINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-4-28-20(27)9-17-10-24-19(26)8-16(23-21(24)30-17)11-29-12-18(25)22-15-6-5-13(2)14(3)7-15/h5-8,10H,4,9,11-12H2,1-3H3,(H,22,25).
What are the key properties of ethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate?
ethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate has a molecular weight of 445.57 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]acetate is sourced from PubChem (CID 2118626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).