prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H31N3O4S2 — CID 98143817

About prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98143817) has the molecular formula C30H31N3O4S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98143817
• Molecular Formula: C30H31N3O4S2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.18
• IUPAC Name: prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCCCCCC)c4ccccc43)c(=O)n2[C@@H]1c1cccs1
• InChI: InChI=1S/C30H31N3O4S2/c1-4-6-7-8-11-16-32-21-14-10-9-13-20(21)24(27(32)34)26-28(35)33-25(22-15-12-18-38-22)23(29(36)37-17-5-2)19(3)31-30(33)39-26/h5,9-10,12-15,18,25H,2,4,6-8,11,16-17H2,1,3H3/b26-24-/t25-/m1/s1
• InChIKey: SHOKDGHSQDMRJF-ZCCPQQFYSA-N
• XLogP: 4.71
• TPSA: 80.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98143817) is prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCCCCCC)c4ccccc43)c(=O)n2[C@@H]1c1cccs1.

What is the InChIKey of prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SHOKDGHSQDMRJF-ZCCPQQFYSA-N. The full InChI is InChI=1S/C30H31N3O4S2/c1-4-6-7-8-11-16-32-21-14-10-9-13-20(21)24(27(32)34)26-28(35)33-25(22-15-12-18-38-22)23(29(36)37-17-5-2)19(3)31-30(33)39-26/h5,9-10,12-15,18,25H,2,4,6-8,11,16-17H2,1,3H3/b26-24-/t25-/m1/s1.

What are the key properties of prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 561.73 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z,5S)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98143817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).