(E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide

C24H21N3O3S — CID 121024701

About (E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide (PubChem CID 121024701) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide
• PubChem CID: 121024701
• Molecular Formula: C24H21N3O3S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.13
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2cc(-c3nc4cccnc4s3)ccc2C)cc1OC
• InChI: InChI=1S/C24H21N3O3S/c1-15-6-9-17(23-27-18-5-4-12-25-24(18)31-23)14-19(15)26-22(28)11-8-16-7-10-20(29-2)21(13-16)30-3/h4-14H,1-3H3,(H,26,28)/b11-8+
• InChIKey: WRSNKEZFEKYCBV-DHZHZOJOSA-N
• XLogP: 5.34
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	5.34
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)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide (CID 121024701) is (E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(-c3nc4cccnc4s3)ccc2C)cc1OC.

What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide?

The InChIKey is WRSNKEZFEKYCBV-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-15-6-9-17(23-27-18-5-4-12-25-24(18)31-23)14-19(15)26-22(28)11-8-16-7-10-20(29-2)21(13-16)30-3/h4-14H,1-3H3,(H,26,28)/b11-8+.

What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide?

(E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide has a molecular weight of 431.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 121024701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).