N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide

C28H27IN4O3S — CID 126054359

About N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide

N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126054359) has the molecular formula C28H27IN4O3S and a molecular weight of 626.52 g/mol. Its IUPAC name is N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126054359
• Molecular Formula: C28H27IN4O3S
• Molecular Weight: 626.52 g/mol
• Exact Mass: 626.08
• IUPAC Name: N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• SMILES: CCCOc1c(I)cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc1OC
• InChI: InChI=1S/C28H27IN4O3S/c1-4-13-36-26-23(29)14-19(15-25(26)35-3)16-30-33-27(34)21-9-7-20(8-10-21)24-17-37-28(32-24)31-22-11-5-18(2)6-12-22/h5-12,14-17H,4,13H2,1-3H3,(H,31,32)(H,33,34)/b30-16-
• InChIKey: NUNBAHYQUHRTJK-UHBFCERESA-N
• XLogP: 7.03
• TPSA: 84.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.52
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (CID 126054359) is N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is CCCOc1c(I)cc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc1OC.

What is the InChIKey of N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The InChIKey is NUNBAHYQUHRTJK-UHBFCERESA-N. The full InChI is InChI=1S/C28H27IN4O3S/c1-4-13-36-26-23(29)14-19(15-25(26)35-3)16-30-33-27(34)21-9-7-20(8-10-21)24-17-37-28(32-24)31-22-11-5-18(2)6-12-22/h5-12,14-17H,4,13H2,1-3H3,(H,31,32)(H,33,34)/b30-16-.

What are the key properties of N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 626.52 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126054359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).