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

C21H20N4S — CID 136781941

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

4-(3,4-dimethylphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 136781941) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(3,4-dimethylphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine
• PubChem CID: 136781941
• Molecular Formula: C21H20N4S
• Molecular Weight: 360.49 g/mol
• Exact Mass: 360.14
• IUPAC Name: 4-(3,4-dimethylphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine
• SMILES: Cc1ccc(-c2csc(N/N=C\c3c(C)[nH]c4ccccc34)n2)cc1C
• InChI: InChI=1S/C21H20N4S/c1-13-8-9-16(10-14(13)2)20-12-26-21(24-20)25-22-11-18-15(3)23-19-7-5-4-6-17(18)19/h4-12,23H,1-3H3,(H,24,25)/b22-11-
• InChIKey: HLYZITXSLLWZOV-JJFYIABZSA-N
• XLogP: 5.66
• TPSA: 53.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.49
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 4-(3,4-dimethylphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine (CID 136781941) is 4-(3,4-dimethylphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine.

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

The canonical SMILES for 4-(3,4-dimethylphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine is Cc1ccc(-c2csc(N/N=C\c3c(C)[nH]c4ccccc34)n2)cc1C.

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

The InChIKey is HLYZITXSLLWZOV-JJFYIABZSA-N. The full InChI is InChI=1S/C21H20N4S/c1-13-8-9-16(10-14(13)2)20-12-26-21(24-20)25-22-11-18-15(3)23-19-7-5-4-6-17(18)19/h4-12,23H,1-3H3,(H,24,25)/b22-11-.

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

4-(3,4-dimethylphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 360.49 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dimethylphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 136781941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).