(E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide

C23H23N5O2S — CID 136842400

About (E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide

(E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide (PubChem CID 136842400) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is (E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
• PubChem CID: 136842400
• Molecular Formula: C23H23N5O2S
• Molecular Weight: 433.54 g/mol
• Exact Mass: 433.16
• IUPAC Name: (E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
• SMILES: Cc1ccc(Cn2ccs/c2=N\C(=O)/C=C/c2cc3cnn(C(C)C)c3[nH]c2=O)cc1
• InChI: InChI=1S/C23H23N5O2S/c1-15(2)28-21-19(13-24-28)12-18(22(30)26-21)8-9-20(29)25-23-27(10-11-31-23)14-17-6-4-16(3)5-7-17/h4-13,15H,14H2,1-3H3,(H,26,30)/b9-8+,25-23-
• InChIKey: ZWWDHZBBSAHPGE-QYQMYHMXSA-N
• XLogP: 3.67
• TPSA: 85.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.54
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?

The IUPAC name of (E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide (CID 136842400) is (E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide is Cc1ccc(Cn2ccs/c2=N\C(=O)/C=C/c2cc3cnn(C(C)C)c3[nH]c2=O)cc1.

What is the InChIKey of (E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?

The InChIKey is ZWWDHZBBSAHPGE-QYQMYHMXSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-15(2)28-21-19(13-24-28)12-18(22(30)26-21)8-9-20(29)25-23-27(10-11-31-23)14-17-6-4-16(3)5-7-17/h4-13,15H,14H2,1-3H3,(H,26,30)/b9-8+,25-23-.

What are the key properties of (E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?

(E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide has a molecular weight of 433.54 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide is sourced from PubChem (CID 136842400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).