methyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H28N4O3S — CID 126056858

IUPACmethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3c(C)n(Cc4ccc(C#N)cc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C34H28N4O3S/c1-4-27-30(33(40)41-3)31(24-10-6-5-7-11-24)38-32(39)29(42-34(38)36-27)18-26-21(2)37(28-13-9-8-12-25(26)28)20-23-16-14-22(19-35)15-17-23/h5-18,31H,4,20H2,1-3H3/b29-18+/t31-/m1/s1
InChIKeyVROPRYXJENAGQW-MRWVFDTMSA-N
MW572.69 g/mol
LogP4.98
Rot. Bonds6

About methyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126056858) has the molecular formula C34H28N4O3S and a molecular weight of 572.69 g/mol. Its IUPAC name is methyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126056858
Molecular FormulaC34H28N4O3S
Molecular Weight572.69 g/mol
Exact Mass572.19
IUPAC Namemethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3c(C)n(Cc4ccc(C#N)cc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C34H28N4O3S/c1-4-27-30(33(40)41-3)31(24-10-6-5-7-11-24)38-32(39)29(42-34(38)36-27)18-26-21(2)37(28-13-9-8-12-25(26)28)20-23-16-14-22(19-35)15-17-23/h5-18,31H,4,20H2,1-3H3/b29-18+/t31-/m1/s1
InChIKeyVROPRYXJENAGQW-MRWVFDTMSA-N
XLogP4.98
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2Z,5R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048952
methyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049223
methyl (2E,5S)-2-[[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126057074
methyl (2E,5R)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038150
ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045340
methyl (2Z,5S)-7-ethyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126056742
propan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4236733
methyl (2E,5R)-2-[[2-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038911
methyl (2Z,5S)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036287
methyl (2Z,5S)-7-ethyl-2-[(2-methylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041150
2-methoxyethyl 2-[(1-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3996882
ethyl (2Z,5S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99663183

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126056858) is methyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3c(C)n(Cc4ccc(C#N)cc4)c4ccccc34)c2=O)=N1.
What is the InChIKey of methyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is VROPRYXJENAGQW-MRWVFDTMSA-N. The full InChI is InChI=1S/C34H28N4O3S/c1-4-27-30(33(40)41-3)31(24-10-6-5-7-11-24)38-32(39)29(42-34(38)36-27)18-26-21(2)37(28-13-9-8-12-25(26)28)20-23-16-14-22(19-35)15-17-23/h5-18,31H,4,20H2,1-3H3/b29-18+/t31-/m1/s1.
What are the key properties of methyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 572.69 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126056858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).