ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207507) has the molecular formula C37H31IN2O6S and a molecular weight of 758.63 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	21207507
Molecular Formula	C37H31IN2O6S
Molecular Weight	758.63 g/mol
Exact Mass	758.09
IUPAC Name	ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4ccccc4)c(OC)c3)c(=O)n2C1c1cccc(OC)c1
InChI	InChI=1S/C37H31IN2O6S/c1-4-45-36(42)31-32(25-14-9-6-10-15-25)39-37-40(33(31)26-16-11-17-27(21-26)43-2)35(41)30(47-37)20-24-18-28(38)34(29(19-24)44-3)46-22-23-12-7-5-8-13-23/h5-21,33H,4,22H2,1-3H3/b30-20-
InChIKey	FCYWGBXSMOXJNS-COEJQBHMSA-N
XLogP	6.14
TPSA	88.35 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.63
LogP ≤ 5	6.14
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)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207507) is ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4ccccc4)c(OC)c3)c(=O)n2C1c1cccc(OC)c1.

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

The InChIKey is FCYWGBXSMOXJNS-COEJQBHMSA-N. The full InChI is InChI=1S/C37H31IN2O6S/c1-4-45-36(42)31-32(25-14-9-6-10-15-25)39-37-40(33(31)26-16-11-17-27(21-26)43-2)35(41)30(47-37)20-24-18-28(38)34(29(19-24)44-3)46-22-23-12-7-5-8-13-23/h5-21,33H,4,22H2,1-3H3/b30-20-.

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

ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 758.63 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).