2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C36H39F6N7O8S — CID 155562511

About 2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155562511) has the molecular formula C36H39F6N7O8S and a molecular weight of 843.80 g/mol. Its IUPAC name is 2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155562511
• Molecular Formula: C36H39F6N7O8S
• Molecular Weight: 843.80 g/mol
• Exact Mass: 843.25
• IUPAC Name: 2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cccc(/C(N)=N/c2cc(C(=O)Nc3nc(C(=O)NCCN4CCOCC4)c(CCc4ccccc4)s3)n(C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H37N7O4S.2C2HF3O2/c1-38-21-24(35-29(33)23-9-6-10-25(19-23)42-2)20-26(38)30(40)37-32-36-28(27(44-32)12-11-22-7-4-3-5-8-22)31(41)34-13-14-39-15-17-43-18-16-39;2*3-2(4,5)1(6)7/h3-10,19-21H,11-18H2,1-2H3,(H2,33,35)(H,34,41)(H,36,37,40);2*(H,6,7)
• InChIKey: MMKRFRBQSSNVHO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 210.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.80
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155562511) is 2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1cccc(/C(N)=N/c2cc(C(=O)Nc3nc(C(=O)NCCN4CCOCC4)c(CCc4ccccc4)s3)n(C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MMKRFRBQSSNVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4S.2C2HF3O2/c1-38-21-24(35-29(33)23-9-6-10-25(19-23)42-2)20-26(38)30(40)37-32-36-28(27(44-32)12-11-22-7-4-3-5-8-22)31(41)34-13-14-39-15-17-43-18-16-39;2*3-2(4,5)1(6)7/h3-10,19-21H,11-18H2,1-2H3,(H2,33,35)(H,34,41)(H,36,37,40);2*(H,6,7).

What are the key properties of 2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 843.80 g/mol, XLogP of 4.89, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155562511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).