methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H33N3O7S — CID 99657988

About methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99657988) has the molecular formula C35H33N3O7S and a molecular weight of 639.73 g/mol. Its IUPAC name is methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99657988
• Molecular Formula: C35H33N3O7S
• Molecular Weight: 639.73 g/mol
• Exact Mass: 639.20
• IUPAC Name: methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C35H33N3O7S/c1-4-5-6-7-10-19-37-25-13-9-8-12-24(25)28(31(37)39)30-32(40)38-29(27(34(42)43-3)21(2)36-35(38)46-30)22-15-17-23(18-16-22)45-33(41)26-14-11-20-44-26/h8-9,11-18,20,29H,4-7,10,19H2,1-3H3/b30-28-/t29-/m0/s1
• InChIKey: WIZFTDRJGSBVHT-AJASBIQKSA-N
• XLogP: 4.91
• TPSA: 120.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.73
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99657988) is methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21.

What is the InChIKey of methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WIZFTDRJGSBVHT-AJASBIQKSA-N. The full InChI is InChI=1S/C35H33N3O7S/c1-4-5-6-7-10-19-37-25-13-9-8-12-24(25)28(31(37)39)30-32(40)38-29(27(34(42)43-3)21(2)36-35(38)46-30)22-15-17-23(18-16-22)45-33(41)26-14-11-20-44-26/h8-9,11-18,20,29H,4-7,10,19H2,1-3H3/b30-28-/t29-/m0/s1.

What are the key properties of methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 639.73 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99657988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).