N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide

C18H18N4O2S2 — CID 51216688

IUPACN-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESC=CCn1c(=S)sc2c(=O)n(CC(=O)Nc3cc(C)cc(C)c3)cnc21
InChIInChI=1S/C18H18N4O2S2/c1-4-5-22-16-15(26-18(22)25)17(24)21(10-19-16)9-14(23)20-13-7-11(2)6-12(3)8-13/h4,6-8,10H,1,5,9H2,2-3H3,(H,20,23)
InChIKeyIQFOIMLKUDMRAR-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.43
Rot. Bonds5

About N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide

N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide (PubChem CID 51216688) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
PubChem CID51216688
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC NameN-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESC=CCn1c(=S)sc2c(=O)n(CC(=O)Nc3cc(C)cc(C)c3)cnc21
InChIInChI=1S/C18H18N4O2S2/c1-4-5-22-16-15(26-18(22)25)17(24)21(10-19-16)9-14(23)20-13-7-11(2)6-12(3)8-13/h4,6-8,10H,1,5,9H2,2-3H3,(H,20,23)
InChIKeyIQFOIMLKUDMRAR-UHFFFAOYSA-N
XLogP3.43
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide 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-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 26232403
6-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 26232847
N-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 38981544
2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 25327503
N-[1-(3,4-dichlorophenyl)ethyl]-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 74441984
6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 26232576
N-[[2-(ethoxymethyl)phenyl]methyl]-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 78903152
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 33099284
N-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 33346756
6-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 92854108
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 52546891

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide (CID 51216688) is N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide is C=CCn1c(=S)sc2c(=O)n(CC(=O)Nc3cc(C)cc(C)c3)cnc21.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The InChIKey is IQFOIMLKUDMRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-4-5-22-16-15(26-18(22)25)17(24)21(10-19-16)9-14(23)20-13-7-11(2)6-12(3)8-13/h4,6-8,10H,1,5,9H2,2-3H3,(H,20,23).
What are the key properties of N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide has a molecular weight of 386.50 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 51216688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).