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

C29H33BrN4O4S — CID 126100400

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

(2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126100400) has the molecular formula C29H33BrN4O4S and a molecular weight of 613.58 g/mol. Its IUPAC name is (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126100400
• Molecular Formula: C29H33BrN4O4S
• Molecular Weight: 613.58 g/mol
• Exact Mass: 612.14
• IUPAC Name: (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C29H33BrN4O4S/c1-8-33(9-2)28(36)25-17(3)31-29-34(26(25)20-16-19(37-6)11-13-23(20)38-7)27(35)24(39-29)15-18-10-12-22(32(4)5)21(30)14-18/h10-16,26H,8-9H2,1-7H3/b24-15+/t26-/m0/s1
• InChIKey: BRYSQWLUYRUWCE-GVMLUORFSA-N
• XLogP: 3.95
• TPSA: 76.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126100400) is (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC.

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

The InChIKey is BRYSQWLUYRUWCE-GVMLUORFSA-N. The full InChI is InChI=1S/C29H33BrN4O4S/c1-8-33(9-2)28(36)25-17(3)31-29-34(26(25)20-16-19(37-6)11-13-23(20)38-7)27(35)24(39-29)15-18-10-12-22(32(4)5)21(30)14-18/h10-16,26H,8-9H2,1-7H3/b24-15+/t26-/m0/s1.

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

(2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 613.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126100400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).