N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine

C16H13Cl2N3OS2 — CID 110532549

About N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine

N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine (PubChem CID 110532549) has the molecular formula C16H13Cl2N3OS2 and a molecular weight of 398.34 g/mol. Its IUPAC name is N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine
• PubChem CID: 110532549
• Molecular Formula: C16H13Cl2N3OS2
• Molecular Weight: 398.34 g/mol
• Exact Mass: 396.99
• IUPAC Name: N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine
• SMILES: COc1c(Cl)cc(/C=N\Nc2nc(-c3cccs3)c(C)s2)cc1Cl
• InChI: InChI=1S/C16H13Cl2N3OS2/c1-9-14(13-4-3-5-23-13)20-16(24-9)21-19-8-10-6-11(17)15(22-2)12(18)7-10/h3-8H,1-2H3,(H,20,21)/b19-8-
• InChIKey: KVRHAVUPASUXOV-UWVJOHFNSA-N
• XLogP: 5.94
• TPSA: 46.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.34
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine?

The IUPAC name of N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine (CID 110532549) is N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine?

The canonical SMILES for N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine is COc1c(Cl)cc(/C=N\Nc2nc(-c3cccs3)c(C)s2)cc1Cl.

What is the InChIKey of N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine?

The InChIKey is KVRHAVUPASUXOV-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H13Cl2N3OS2/c1-9-14(13-4-3-5-23-13)20-16(24-9)21-19-8-10-6-11(17)15(22-2)12(18)7-10/h3-8H,1-2H3,(H,20,21)/b19-8-.

What are the key properties of N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine?

N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine has a molecular weight of 398.34 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 110532549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).