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

C33H28BrN3O3S — CID 126049223

IUPACmethyl (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
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3c(C)n(Cc4ccc(Br)cc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C33H28BrN3O3S/c1-4-26-29(32(39)40-3)30(22-10-6-5-7-11-22)37-31(38)28(41-33(37)35-26)18-25-20(2)36(27-13-9-8-12-24(25)27)19-21-14-16-23(34)17-15-21/h5-18,30H,4,19H2,1-3H3/b28-18-/t30-/m1/s1
InChIKeyCSXJXENGDKJDDI-UNDLXJOSSA-N
MW626.58 g/mol
LogP5.87
Rot. Bonds6

About 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

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 (PubChem CID 126049223) has the molecular formula C33H28BrN3O3S and a molecular weight of 626.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID126049223
Molecular FormulaC33H28BrN3O3S
Molecular Weight626.58 g/mol
Exact Mass625.10
IUPAC Namemethyl (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
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3c(C)n(Cc4ccc(Br)cc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C33H28BrN3O3S/c1-4-26-29(32(39)40-3)30(22-10-6-5-7-11-22)37-31(38)28(41-33(37)35-26)18-25-20(2)36(27-13-9-8-12-24(25)27)19-21-14-16-23(34)17-15-21/h5-18,30H,4,19H2,1-3H3/b28-18-/t30-/m1/s1
InChIKeyCSXJXENGDKJDDI-UNDLXJOSSA-N
XLogP5.87
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.58
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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 (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
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
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
propan-2-yl (2E,5R)-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 126038256
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 (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044894
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
methyl (2Z,5S)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126056792

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3c(C)n(Cc4ccc(Br)cc4)c4ccccc34)c2=O)=N1.
What is the InChIKey of 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?
The InChIKey is CSXJXENGDKJDDI-UNDLXJOSSA-N. The full InChI is InChI=1S/C33H28BrN3O3S/c1-4-26-29(32(39)40-3)30(22-10-6-5-7-11-22)37-31(38)28(41-33(37)35-26)18-25-20(2)36(27-13-9-8-12-24(25)27)19-21-14-16-23(34)17-15-21/h5-18,30H,4,19H2,1-3H3/b28-18-/t30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 626.58 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126049223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).