ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate

C23H26ClN3O4S2 — CID 145485595

About ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate

ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate (PubChem CID 145485595) has the molecular formula C23H26ClN3O4S2 and a molecular weight of 508.07 g/mol. Its IUPAC name is ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate
• PubChem CID: 145485595
• Molecular Formula: C23H26ClN3O4S2
• Molecular Weight: 508.07 g/mol
• Exact Mass: 507.11
• IUPAC Name: ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate
• SMILES: CCOC(=O)C(CO)c1csc(NC(=O)c2ccc(CNc3ccccc3CCCCl)s2)n1
• InChI: InChI=1S/C23H26ClN3O4S2/c1-2-31-22(30)17(13-28)19-14-32-23(26-19)27-21(29)20-10-9-16(33-20)12-25-18-8-4-3-6-15(18)7-5-11-24/h3-4,6,8-10,14,17,25,28H,2,5,7,11-13H2,1H3,(H,26,27,29)
• InChIKey: QKRVZZOBXYMTQB-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.07
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate?

The IUPAC name of ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate (CID 145485595) is ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate.

What is the SMILES notation for ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate?

The canonical SMILES for ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate is CCOC(=O)C(CO)c1csc(NC(=O)c2ccc(CNc3ccccc3CCCCl)s2)n1.

What is the InChIKey of ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate?

The InChIKey is QKRVZZOBXYMTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S2/c1-2-31-22(30)17(13-28)19-14-32-23(26-19)27-21(29)20-10-9-16(33-20)12-25-18-8-4-3-6-15(18)7-5-11-24/h3-4,6,8-10,14,17,25,28H,2,5,7,11-13H2,1H3,(H,26,27,29).

What are the key properties of ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate?

ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate has a molecular weight of 508.07 g/mol, XLogP of 4.88, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate is sourced from PubChem (CID 145485595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).