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

C33H36N4O3S2 — CID 129444213

IUPACpropan-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
SMILESCSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4cc(C)n(-c5ccc(N(C)C)cc5)c4C)c(=O)n32)cc1
InChIInChI=1S/C33H36N4O3S2/c1-19(2)40-32(39)29-21(4)34-33-37(30(29)23-9-15-27(41-8)16-10-23)31(38)28(42-33)18-24-17-20(3)36(22(24)5)26-13-11-25(12-14-26)35(6)7/h9-19,30H,1-8H3/t30-/m1/s1
InChIKeySAXHTMKKOASKMS-SSEXGKCCSA-N
MW600.81 g/mol
LogP5.38
Rot. Bonds7

About 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

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 (PubChem CID 129444213) has the molecular formula C33H36N4O3S2 and a molecular weight of 600.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID129444213
Molecular FormulaC33H36N4O3S2
Molecular Weight600.81 g/mol
Exact Mass600.22
IUPAC Namepropan-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
SMILESCSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4cc(C)n(-c5ccc(N(C)C)cc5)c4C)c(=O)n32)cc1
InChIInChI=1S/C33H36N4O3S2/c1-19(2)40-32(39)29-21(4)34-33-37(30(29)23-9-15-27(41-8)16-10-23)31(38)28(42-33)18-24-17-20(3)36(22(24)5)26-13-11-25(12-14-26)35(6)7/h9-19,30H,1-8H3/t30-/m1/s1
InChIKeySAXHTMKKOASKMS-SSEXGKCCSA-N
XLogP5.38
TPSA68.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.81
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126025373
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
propan-2-yl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3975211
ethyl (2Z,5R)-5-[4-(dimethylamino)phenyl]-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543631
ethyl (2Z,5R)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039526
ethyl (5R)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443227
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
propan-2-yl (2E)-5-(4-ethoxyphenyl)-2-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21172992
propan-2-yl (2Z,5S)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126028599
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
methyl (2Z,5R)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037250
4-[(Z)-[(5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 40951017

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4cc(C)n(-c5ccc(N(C)C)cc5)c4C)c(=O)n32)cc1.
What is the InChIKey of 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?
The InChIKey is SAXHTMKKOASKMS-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H36N4O3S2/c1-19(2)40-32(39)29-21(4)34-33-37(30(29)23-9-15-27(41-8)16-10-23)31(38)28(42-33)18-24-17-20(3)36(22(24)5)26-13-11-25(12-14-26)35(6)7/h9-19,30H,1-8H3/t30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 600.81 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129444213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).