ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H27ClIN3O3S — CID 124600350

IUPACethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(I)c(C)c4)c3C)c(=O)n2[C@H]1c1ccccc1Cl
InChIInChI=1S/C30H27ClIN3O3S/c1-6-38-29(37)26-18(4)33-30-35(27(26)22-9-7-8-10-23(22)31)28(36)25(39-30)15-20-14-17(3)34(19(20)5)21-11-12-24(32)16(2)13-21/h7-15,27H,6H2,1-5H3/b25-15-/t27-/m0/s1
InChIKeyITSPKCGLZFJTAQ-MFCBUNOESA-N
MW671.99 g/mol
LogP5.77
Rot. Bonds5

About ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600350) has the molecular formula C30H27ClIN3O3S and a molecular weight of 671.99 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124600350
Molecular FormulaC30H27ClIN3O3S
Molecular Weight671.99 g/mol
Exact Mass671.05
IUPAC Nameethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(I)c(C)c4)c3C)c(=O)n2[C@H]1c1ccccc1Cl
InChIInChI=1S/C30H27ClIN3O3S/c1-6-38-29(37)26-18(4)33-30-35(27(26)22-9-7-8-10-23(22)31)28(36)25(39-30)15-20-14-17(3)34(19(20)5)21-11-12-24(32)16(2)13-21/h7-15,27H,6H2,1-5H3/b25-15-/t27-/m0/s1
InChIKeyITSPKCGLZFJTAQ-MFCBUNOESA-N
XLogP5.77
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.99
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99652907
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256733
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126013974
ethyl 2-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4132060
ethyl (2E,5S)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2286070
ethyl (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2286072
ethyl (5S)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443174
ethyl 2-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4614346
ethyl (2Z)-2-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6163387
ethyl (2E)-5-(2-chlorophenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21178697
ethyl (2E,5S)-2-[[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98225225
ethyl 2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871248

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600350) is ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(I)c(C)c4)c3C)c(=O)n2[C@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ITSPKCGLZFJTAQ-MFCBUNOESA-N. The full InChI is InChI=1S/C30H27ClIN3O3S/c1-6-38-29(37)26-18(4)33-30-35(27(26)22-9-7-8-10-23(22)31)28(36)25(39-30)15-20-14-17(3)34(19(20)5)21-11-12-24(32)16(2)13-21/h7-15,27H,6H2,1-5H3/b25-15-/t27-/m0/s1.
What are the key properties of ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 671.99 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).