(2E,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C27H25BrN4O4S — CID 126118884

About (2E,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126118884) has the molecular formula C27H25BrN4O4S and a molecular weight of 581.49 g/mol. Its IUPAC name is (2E,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126118884
• Molecular Formula: C27H25BrN4O4S
• Molecular Weight: 581.49 g/mol
• Exact Mass: 580.08
• IUPAC Name: (2E,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-N,N-diethyl-5-(2-methoxyphenyl)-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(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C27H25BrN4O4S/c1-5-31(6-2)25(34)20-14(3)29-27-32(22(20)16-9-7-8-10-19(16)36-4)26(35)23(37-27)21-17-13-15(28)11-12-18(17)30-24(21)33/h7-13,22H,5-6H2,1-4H3,(H,30,33)/b23-21+/t22-/m0/s1
• InChIKey: DYWNHHAKWAIASE-MOBKVPTQSA-N
• XLogP: 3.20
• TPSA: 93.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126118884) is (2E,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-N,N-diethyl-5-(2-methoxyphenyl)-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(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccccc1OC.

What is the InChIKey of (2E,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is DYWNHHAKWAIASE-MOBKVPTQSA-N. The full InChI is InChI=1S/C27H25BrN4O4S/c1-5-31(6-2)25(34)20-14(3)29-27-32(22(20)16-9-7-8-10-19(16)36-4)26(35)23(37-27)21-17-13-15(28)11-12-18(17)30-24(21)33/h7-13,22H,5-6H2,1-4H3,(H,30,33)/b23-21+/t22-/m0/s1.

What are the key properties of (2E,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 581.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126118884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).