3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C23H22N6O3S — CID 167082003

About 3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 167082003) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
• PubChem CID: 167082003
• Molecular Formula: C23H22N6O3S
• Molecular Weight: 462.54 g/mol
• Exact Mass: 462.15
• IUPAC Name: 3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1C[C@@H](n2nc(C#Cc3nc4ccccc4s3)c(C(N)=O)c2NC)C/C1=C\OC
• InChI: InChI=1S/C23H22N6O3S/c1-4-20(30)28-12-14(11-15(28)13-32-3)29-23(25-2)21(22(24)31)17(27-29)9-10-19-26-16-7-5-6-8-18(16)33-19/h4-8,13-14,25H,1,11-12H2,2-3H3,(H2,24,31)/b15-13+/t14-/m0/s1
• InChIKey: FGXYMAFGOXBFKE-MRPLLJTBSA-N
• XLogP: 2.48
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.54
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 167082003) is 3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The canonical SMILES for 3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3nc4ccccc4s3)c(C(N)=O)c2NC)C/C1=C\OC.

What is the InChIKey of 3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The InChIKey is FGXYMAFGOXBFKE-MRPLLJTBSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-4-20(30)28-12-14(11-15(28)13-32-3)29-23(25-2)21(22(24)31)17(27-29)9-10-19-26-16-7-5-6-8-18(16)33-19/h4-8,13-14,25H,1,11-12H2,2-3H3,(H2,24,31)/b15-13+/t14-/m0/s1.

What are the key properties of 3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 462.54 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 167082003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).