2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1,3-thiazole-4-carboxamide

C26H21N3O4S2 — CID 59700700

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1,3-thiazole-4-carboxamide

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1,3-thiazole-4-carboxamide (PubChem CID 59700700) has the molecular formula C26H21N3O4S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 59700700
• Molecular Formula: C26H21N3O4S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.10
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1csc(C2COc3ccccc3O2)n1
• InChI: InChI=1S/C26H21N3O4S2/c30-24(20-16-35-25(28-20)23-15-32-21-11-4-5-12-22(21)33-23)29-26(34)27-18-9-6-10-19(13-18)31-14-17-7-2-1-3-8-17/h1-13,16,23H,14-15H2,(H2,27,29,30,34)
• InChIKey: HYXAHSWZSQCVEE-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 81.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1,3-thiazole-4-carboxamide (CID 59700700) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1,3-thiazole-4-carboxamide is O=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1csc(C2COc3ccccc3O2)n1.

What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1,3-thiazole-4-carboxamide?

The InChIKey is HYXAHSWZSQCVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S2/c30-24(20-16-35-25(28-20)23-15-32-21-11-4-5-12-22(21)33-23)29-26(34)27-18-9-6-10-19(13-18)31-14-17-7-2-1-3-8-17/h1-13,16,23H,14-15H2,(H2,27,29,30,34).

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1,3-thiazole-4-carboxamide?

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1,3-thiazole-4-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59700700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).