methyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate

C59H46N4O2S4 — CID 88848858

IUPACmethyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate
SMILESCCCc1ccc(N(c2ccc(-c3cccs3)cc2)c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7ccc(-c8cccs8)cc7)cc6)nc5cc4s3)cc2)cc1
InChIInChI=1S/C59H46N4O2S4/c1-3-6-39-9-22-45(23-10-39)62(47-26-14-41(15-27-47)53-7-4-35-66-53)49-30-18-43(19-31-49)58-60-51-37-56-52(38-55(51)68-58)61-59(69-56)44-20-32-50(33-21-44)63(46-24-11-40(12-25-46)13-34-57(64)65-2)48-28-16-42(17-29-48)54-8-5-36-67-54/h4-5,7-12,14-33,35-38H,3,6,13,34H2,1-2H3
InChIKeyLKWJSZYUYVMWTK-UHFFFAOYSA-N
MW971.31 g/mol
LogP17.69
Rot. Bonds15

About methyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate

methyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate (PubChem CID 88848858) has the molecular formula C59H46N4O2S4 and a molecular weight of 971.31 g/mol. Its IUPAC name is methyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate
PubChem CID88848858
Molecular FormulaC59H46N4O2S4
Molecular Weight971.31 g/mol
Exact Mass970.25
IUPAC Namemethyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate
SMILESCCCc1ccc(N(c2ccc(-c3cccs3)cc2)c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7ccc(-c8cccs8)cc7)cc6)nc5cc4s3)cc2)cc1
InChIInChI=1S/C59H46N4O2S4/c1-3-6-39-9-22-45(23-10-39)62(47-26-14-41(15-27-47)53-7-4-35-66-53)49-30-18-43(19-31-49)58-60-51-37-56-52(38-55(51)68-58)61-59(69-56)44-20-32-50(33-21-44)63(46-24-11-40(12-25-46)13-34-57(64)65-2)48-28-16-42(17-29-48)54-8-5-36-67-54/h4-5,7-12,14-33,35-38H,3,6,13,34H2,1-2H3
InChIKeyLKWJSZYUYVMWTK-UHFFFAOYSA-N
XLogP17.69
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.31
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate (CID 88848858) is methyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate is CCCc1ccc(N(c2ccc(-c3cccs3)cc2)c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7ccc(-c8cccs8)cc7)cc6)nc5cc4s3)cc2)cc1.
What is the InChIKey of methyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate?
The InChIKey is LKWJSZYUYVMWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46N4O2S4/c1-3-6-39-9-22-45(23-10-39)62(47-26-14-41(15-27-47)53-7-4-35-66-53)49-30-18-43(19-31-49)58-60-51-37-56-52(38-55(51)68-58)61-59(69-56)44-20-32-50(33-21-44)63(46-24-11-40(12-25-46)13-34-57(64)65-2)48-28-16-42(17-29-48)54-8-5-36-67-54/h4-5,7-12,14-33,35-38H,3,6,13,34H2,1-2H3.
What are the key properties of methyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate?
methyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate has a molecular weight of 971.31 g/mol, XLogP of 17.69, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(N-[4-[6-[4-(4-propyl-N-(4-thiophen-2-ylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate is sourced from PubChem (CID 88848858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).