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

About (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(4-chlorophenyl)-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-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126095426) has the molecular formula C27H28BrClN4O2S and a molecular weight of 587.97 g/mol. Its IUPAC name is (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(4-chlorophenyl)-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-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID	126095426
Molecular Formula	C27H28BrClN4O2S
Molecular Weight	587.97 g/mol
Exact Mass	586.08
IUPAC Name	(2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(4-chlorophenyl)-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]1c1ccc(Cl)cc1
InChI	InChI=1S/C27H28BrClN4O2S/c1-6-32(7-2)26(35)23-16(3)30-27-33(24(23)18-9-11-19(29)12-10-18)25(34)22(36-27)15-17-8-13-21(31(4)5)20(28)14-17/h8-15,24H,6-7H2,1-5H3/b22-15+/t24-/m0/s1
InChIKey	MVEYSXJNBHIZLK-NLZIUFDSSA-N
XLogP	4.59
TPSA	57.91 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.97
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(4-chlorophenyl)-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-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126095426) is (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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]1c1ccc(Cl)cc1.

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

The InChIKey is MVEYSXJNBHIZLK-NLZIUFDSSA-N. The full InChI is InChI=1S/C27H28BrClN4O2S/c1-6-32(7-2)26(35)23-16(3)30-27-33(24(23)18-9-11-19(29)12-10-18)25(34)22(36-27)15-17-8-13-21(31(4)5)20(28)14-17/h8-15,24H,6-7H2,1-5H3/b22-15+/t24-/m0/s1.

What are the key properties of (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(4-chlorophenyl)-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-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 587.97 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126095426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).