(2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

About (2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 124597847) has the molecular formula C29H24IN3O4S and a molecular weight of 637.50 g/mol. Its IUPAC name is (2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	(2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID	124597847
Molecular Formula	C29H24IN3O4S
Molecular Weight	637.50 g/mol
Exact Mass	637.05
IUPAC Name	(2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILES	COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OC)c(I)c4)c(=O)n32)c1
InChI	InChI=1S/C29H24IN3O4S/c1-17-25(27(34)32-20-9-5-4-6-10-20)26(19-8-7-11-21(16-19)36-2)33-28(35)24(38-29(33)31-17)15-18-12-13-23(37-3)22(30)14-18/h4-16,26H,1-3H3,(H,32,34)/b24-15+/t26-/m0/s1
InChIKey	ALJOKTPULWUTNK-GVMLUORFSA-N
XLogP	4.50
TPSA	81.92 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.50
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
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 (2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 124597847) is (2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OC)c(I)c4)c(=O)n32)c1.

What is the InChIKey of (2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is ALJOKTPULWUTNK-GVMLUORFSA-N. The full InChI is InChI=1S/C29H24IN3O4S/c1-17-25(27(34)32-20-9-5-4-6-10-20)26(19-8-7-11-21(16-19)36-2)33-28(35)24(38-29(33)31-17)15-18-12-13-23(37-3)22(30)14-18/h4-16,26H,1-3H3,(H,32,34)/b24-15+/t26-/m0/s1.

What are the key properties of (2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 637.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 124597847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).