2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C38H38N4O4S2 — CID 5209391

IUPAC2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCSc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OC(C)C)cc4)c(=O)n32)cc1
InChIInChI=1S/C38H38N4O4S2/c1-23(2)22-45-37(44)33-25(5)39-38-42(35(33)27-14-18-31(47-6)19-15-27)36(43)32(48-38)20-28-21-41(29-10-8-7-9-11-29)40-34(28)26-12-16-30(17-13-26)46-24(3)4/h7-21,23-24,35H,22H2,1-6H3
InChIKeyTWNQKKYORRSRLZ-UHFFFAOYSA-N
MW678.88 g/mol
LogP6.80
Rot. Bonds10

About 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5209391) has the molecular formula C38H38N4O4S2 and a molecular weight of 678.88 g/mol. Its IUPAC name is 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID5209391
Molecular FormulaC38H38N4O4S2
Molecular Weight678.88 g/mol
Exact Mass678.23
IUPAC Name2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCSc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OC(C)C)cc4)c(=O)n32)cc1
InChIInChI=1S/C38H38N4O4S2/c1-23(2)22-45-37(44)33-25(5)39-38-42(35(33)27-14-18-31(47-6)19-15-27)36(43)32(48-38)20-28-21-41(29-10-8-7-9-11-29)40-34(28)26-12-16-30(17-13-26)46-24(3)4/h7-21,23-24,35H,22H2,1-6H3
InChIKeyTWNQKKYORRSRLZ-UHFFFAOYSA-N
XLogP6.80
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-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

methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5209225
2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5209396
2-methylpropyl 2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4658899
ethyl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5194660
prop-2-enyl 2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5258927
benzyl 7-methyl-2-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5241556
prop-2-enyl 7-methyl-2-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5254057
methyl 7-methyl-2-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5241551
propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5253673
2-methylpropyl 2-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5241545
2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5253680
2-methylpropyl (2Z)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6302108

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5209391) is 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CSc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OC(C)C)cc4)c(=O)n32)cc1.
What is the InChIKey of 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is TWNQKKYORRSRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O4S2/c1-23(2)22-45-37(44)33-25(5)39-38-42(35(33)27-14-18-31(47-6)19-15-27)36(43)32(48-38)20-28-21-41(29-10-8-7-9-11-29)40-34(28)26-12-16-30(17-13-26)46-24(3)4/h7-21,23-24,35H,22H2,1-6H3.
What are the key properties of 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 678.88 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5209391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).