(2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C28H21BrN4O3S2 — CID 126154274

About (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126154274) has the molecular formula C28H21BrN4O3S2 and a molecular weight of 605.54 g/mol. Its IUPAC name is (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126154274
• Molecular Formula: C28H21BrN4O3S2
• Molecular Weight: 605.54 g/mol
• Exact Mass: 604.02
• IUPAC Name: (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2cc(Br)ccc21
• InChI: InChI=1S/C28H21BrN4O3S2/c1-3-32-19-12-11-16(29)14-18(19)22(26(32)35)24-27(36)33-23(20-10-7-13-37-20)21(15(2)30-28(33)38-24)25(34)31-17-8-5-4-6-9-17/h4-14,23H,3H2,1-2H3,(H,31,34)/b24-22+/t23-/m1/s1
• InChIKey: XOJGYEKZMRJDHY-ZHHPLPSFSA-N
• XLogP: 4.43
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.54
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126154274) is (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2cc(Br)ccc21.

What is the InChIKey of (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is XOJGYEKZMRJDHY-ZHHPLPSFSA-N. The full InChI is InChI=1S/C28H21BrN4O3S2/c1-3-32-19-12-11-16(29)14-18(19)22(26(32)35)24-27(36)33-23(20-10-7-13-37-20)21(15(2)30-28(33)38-24)25(34)31-17-8-5-4-6-9-17/h4-14,23H,3H2,1-2H3,(H,31,34)/b24-22+/t23-/m1/s1.

What are the key properties of (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 605.54 g/mol, XLogP of 4.43, 4 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-1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126154274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).