ethyl (2Z,5R)-2-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z,5R)-2-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126037299) has the molecular formula C34H32I2N2O6S and a molecular weight of 850.51 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5R)-2-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	126037299
Molecular Formula	C34H32I2N2O6S
Molecular Weight	850.51 g/mol
Exact Mass	850.01
IUPAC Name	ethyl (2Z,5R)-2-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(I)cc4)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
InChI	InChI=1S/C34H32I2N2O6S/c1-6-42-33(40)30-20(4)37-34-38(31(30)23-10-14-27(44-19(2)3)28(17-23)41-5)32(39)29(45-34)16-22-9-13-26(25(36)15-22)43-18-21-7-11-24(35)12-8-21/h7-17,19,31H,6,18H2,1-5H3/b29-16-/t31-/m1/s1
InChIKey	FTIOTDXDHYSHAA-OKMHPQNISA-N
XLogP	6.38
TPSA	88.35 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.51
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126037299) is ethyl (2Z,5R)-2-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(I)cc4)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2Z,5R)-2-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FTIOTDXDHYSHAA-OKMHPQNISA-N. The full InChI is InChI=1S/C34H32I2N2O6S/c1-6-42-33(40)30-20(4)37-34-38(31(30)23-10-14-27(44-19(2)3)28(17-23)41-5)32(39)29(45-34)16-22-9-13-26(25(36)15-22)43-18-21-7-11-24(35)12-8-21/h7-17,19,31H,6,18H2,1-5H3/b29-16-/t31-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 850.51 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126037299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).