propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H32N4O3S3 — CID 126065885

IUPACpropan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(C)n(-c5sc(C)c(C)c5C#N)c4C)c(=O)n32)cc1
InChIInChI=1S/C32H32N4O3S3/c1-16(2)39-31(38)27-19(5)34-32-36(28(27)22-9-11-24(40-8)12-10-22)29(37)26(42-32)14-23-13-17(3)35(20(23)6)30-25(15-33)18(4)21(7)41-30/h9-14,16,28H,1-8H3/b26-14-/t28-/m1/s1
InChIKeyQAOJONSKPUIPMI-DQARITGZSA-N
MW616.83 g/mol
LogP5.87
Rot. Bonds6

About propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126065885) has the molecular formula C32H32N4O3S3 and a molecular weight of 616.83 g/mol. Its IUPAC name is propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126065885
Molecular FormulaC32H32N4O3S3
Molecular Weight616.83 g/mol
Exact Mass616.16
IUPAC Namepropan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(C)n(-c5sc(C)c(C)c5C#N)c4C)c(=O)n32)cc1
InChIInChI=1S/C32H32N4O3S3/c1-16(2)39-31(38)27-19(5)34-32-36(28(27)22-9-11-24(40-8)12-10-22)29(37)26(42-32)14-23-13-17(3)35(20(23)6)30-25(15-33)18(4)21(7)41-30/h9-14,16,28H,1-8H3/b26-14-/t28-/m1/s1
InChIKeyQAOJONSKPUIPMI-DQARITGZSA-N
XLogP5.87
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.83
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate 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

propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126070002
propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126061051
ethyl (2E,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126064906
propan-2-yl (5R)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444213
propan-2-yl (2E,5S)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124555510
ethyl (2E,5S)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126066870
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126065490
ethyl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126062473
propan-2-yl 2-[(3,4-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3398915
ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126065607
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126065609
propan-2-yl (5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 990067

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126065885) is propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(C)n(-c5sc(C)c(C)c5C#N)c4C)c(=O)n32)cc1.
What is the InChIKey of propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is QAOJONSKPUIPMI-DQARITGZSA-N. The full InChI is InChI=1S/C32H32N4O3S3/c1-16(2)39-31(38)27-19(5)34-32-36(28(27)22-9-11-24(40-8)12-10-22)29(37)26(42-32)14-23-13-17(3)35(20(23)6)30-25(15-33)18(4)21(7)41-30/h9-14,16,28H,1-8H3/b26-14-/t28-/m1/s1.
What are the key properties of propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 616.83 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126065885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).