ethyl (2E,5S)-2-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2E,5S)-2-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124587332) has the molecular formula C36H28IN3O3S and a molecular weight of 709.61 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E,5S)-2-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	124587332
Molecular Formula	C36H28IN3O3S
Molecular Weight	709.61 g/mol
Exact Mass	709.09
IUPAC Name	ethyl (2E,5S)-2-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(I)cc4)c4ccccc34)c(=O)n2[C@H]1c1cccc2ccccc12
InChI	InChI=1S/C36H28IN3O3S/c1-3-43-35(42)32-22(2)38-36-40(33(32)29-13-8-10-24-9-4-5-11-27(24)29)34(41)31(44-36)19-25-21-39(30-14-7-6-12-28(25)30)20-23-15-17-26(37)18-16-23/h4-19,21,33H,3,20H2,1-2H3/b31-19+/t33-/m0/s1
InChIKey	FOEXESQIQOKKOP-ZPMAPHDVSA-N
XLogP	6.56
TPSA	65.59 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.61
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'iodine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124587332) is ethyl (2E,5S)-2-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(I)cc4)c4ccccc34)c(=O)n2[C@H]1c1cccc2ccccc12.

What is the InChIKey of ethyl (2E,5S)-2-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FOEXESQIQOKKOP-ZPMAPHDVSA-N. The full InChI is InChI=1S/C36H28IN3O3S/c1-3-43-35(42)32-22(2)38-36-40(33(32)29-13-8-10-24-9-4-5-11-27(24)29)34(41)31(44-36)19-25-21-39(30-14-7-6-12-28(25)30)20-23-15-17-26(37)18-16-23/h4-19,21,33H,3,20H2,1-2H3/b31-19+/t33-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 709.61 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124587332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).