(2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

C26H22N4O3S2 — CID 23823491

About (2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

(2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 23823491) has the molecular formula C26H22N4O3S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is (2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

• Compound Name: (2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
• PubChem CID: 23823491
• Molecular Formula: C26H22N4O3S2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.11
• IUPAC Name: (2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
• SMILES: O=C(NC(Cc1c[nH]c2ccccc12)C(=O)OCc1csc(Nc2ccccc2)n1)c1cccs1
• InChI: InChI=1S/C26H22N4O3S2/c31-24(23-11-6-12-34-23)30-22(13-17-14-27-21-10-5-4-9-20(17)21)25(32)33-15-19-16-35-26(29-19)28-18-7-2-1-3-8-18/h1-12,14,16,22,27H,13,15H2,(H,28,29)(H,30,31)
• InChIKey: WDVJKWHUQZVYLB-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?

The IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (CID 23823491) is (2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.

What is the SMILES notation for (2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?

The canonical SMILES for (2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)OCc1csc(Nc2ccccc2)n1)c1cccs1.

What is the InChIKey of (2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?

The InChIKey is WDVJKWHUQZVYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S2/c31-24(23-11-6-12-34-23)30-22(13-17-14-27-21-10-5-4-9-20(17)21)25(32)33-15-19-16-35-26(29-19)28-18-7-2-1-3-8-18/h1-12,14,16,22,27H,13,15H2,(H,28,29)(H,30,31).

What are the key properties of (2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?

(2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 502.62 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-anilino-1,3-thiazol-4-yl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 23823491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).