methyl 3-[4-(4-phenyl-N-[4-[5-[2-[5-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate

C67H52N4O2S4 — CID 58403208

About methyl 3-[4-(4-phenyl-N-[4-[5-[2-[5-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate

methyl 3-[4-(4-phenyl-N-[4-[5-[2-[5-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate (PubChem CID 58403208) has the molecular formula C67H52N4O2S4 and a molecular weight of 1073.45 g/mol. Its IUPAC name is methyl 3-[4-(4-phenyl-N-[4-[5-[2-[5-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-(4-phenyl-N-[4-[5-[2-[5-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
• PubChem CID: 58403208
• Molecular Formula: C67H52N4O2S4
• Molecular Weight: 1073.45 g/mol
• Exact Mass: 1072.30
• IUPAC Name: methyl 3-[4-(4-phenyl-N-[4-[5-[2-[5-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
• SMILES: CCCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccc(CCC(=O)OC)cc8)c8ccc(-c9ccccc9)cc8)cc7)s6)nc5s4)s3)cc2)cc1
• InChI: InChI=1S/C67H52N4O2S4/c1-3-10-45-15-28-53(29-16-45)70(55-32-20-49(21-33-55)47-11-6-4-7-12-47)57-36-24-51(25-37-57)59-40-42-61(74-59)64-68-66-67(76-64)69-65(77-66)62-43-41-60(75-62)52-26-38-58(39-27-52)71(54-30-17-46(18-31-54)19-44-63(72)73-2)56-34-22-50(23-35-56)48-13-8-5-9-14-48/h4-9,11-18,20-43H,3,10,19,44H2,1-2H3
• InChIKey: LGWKUVOOWZEGCL-UHFFFAOYSA-N
• XLogP: 19.88
• TPSA: 58.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.45
LogP ≤ 5	19.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-phenyl-N-[4-[5-[2-[5-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?

The IUPAC name of methyl 3-[4-(4-phenyl-N-[4-[5-[2-[5-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate (CID 58403208) is methyl 3-[4-(4-phenyl-N-[4-[5-[2-[5-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate.

What is the SMILES notation for methyl 3-[4-(4-phenyl-N-[4-[5-[2-[5-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?

The canonical SMILES for methyl 3-[4-(4-phenyl-N-[4-[5-[2-[5-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate is CCCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccc(CCC(=O)OC)cc8)c8ccc(-c9ccccc9)cc8)cc7)s6)nc5s4)s3)cc2)cc1.

What is the InChIKey of methyl 3-[4-(4-phenyl-N-[4-[5-[2-[5-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?

The InChIKey is LGWKUVOOWZEGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H52N4O2S4/c1-3-10-45-15-28-53(29-16-45)70(55-32-20-49(21-33-55)47-11-6-4-7-12-47)57-36-24-51(25-37-57)59-40-42-61(74-59)64-68-66-67(76-64)69-65(77-66)62-43-41-60(75-62)52-26-38-58(39-27-52)71(54-30-17-46(18-31-54)19-44-63(72)73-2)56-34-22-50(23-35-56)48-13-8-5-9-14-48/h4-9,11-18,20-43H,3,10,19,44H2,1-2H3.

What are the key properties of methyl 3-[4-(4-phenyl-N-[4-[5-[2-[5-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?

methyl 3-[4-(4-phenyl-N-[4-[5-[2-[5-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate has a molecular weight of 1073.45 g/mol, XLogP of 19.88, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-(4-phenyl-N-[4-[5-[2-[5-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate is sourced from PubChem (CID 58403208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).