4-(2,4-dimethoxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine

C21H20N4O2S — CID 136781760

About 4-(2,4-dimethoxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine

4-(2,4-dimethoxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 136781760) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(2,4-dimethoxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine
• PubChem CID: 136781760
• Molecular Formula: C21H20N4O2S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.13
• IUPAC Name: 4-(2,4-dimethoxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine
• SMILES: COc1ccc(-c2csc(N/N=C\c3c(C)[nH]c4ccccc34)n2)c(OC)c1
• InChI: InChI=1S/C21H20N4O2S/c1-13-17(15-6-4-5-7-18(15)23-13)11-22-25-21-24-19(12-28-21)16-9-8-14(26-2)10-20(16)27-3/h4-12,23H,1-3H3,(H,24,25)/b22-11-
• InChIKey: BSBXJIVGYZUVHM-JJFYIABZSA-N
• XLogP: 5.06
• TPSA: 71.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine?

The IUPAC name of 4-(2,4-dimethoxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine (CID 136781760) is 4-(2,4-dimethoxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine?

The canonical SMILES for 4-(2,4-dimethoxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine is COc1ccc(-c2csc(N/N=C\c3c(C)[nH]c4ccccc34)n2)c(OC)c1.

What is the InChIKey of 4-(2,4-dimethoxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine?

The InChIKey is BSBXJIVGYZUVHM-JJFYIABZSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-17(15-6-4-5-7-18(15)23-13)11-22-25-21-24-19(12-28-21)16-9-8-14(26-2)10-20(16)27-3/h4-12,23H,1-3H3,(H,24,25)/b22-11-.

What are the key properties of 4-(2,4-dimethoxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine?

4-(2,4-dimethoxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 392.48 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dimethoxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 136781760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).