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

C60H46N4O4S4 — CID 88849091

IUPACmethyl 3-[4-(N-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3cccs3)cc2)c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7ccc(-c8cccs8)cc7)cc6)nc5cc4s3)cc2)cc1
InChIInChI=1S/C60H46N4O4S4/c1-67-57(65)33-11-39-7-21-45(22-8-39)63(47-25-13-41(14-26-47)53-5-3-35-69-53)49-29-17-43(18-30-49)59-61-51-37-56-52(38-55(51)71-59)62-60(72-56)44-19-31-50(32-20-44)64(46-23-9-40(10-24-46)12-34-58(66)68-2)48-27-15-42(16-28-48)54-6-4-36-70-54/h3-10,13-32,35-38H,11-12,33-34H2,1-2H3
InChIKeyCCVNTOMEXXXSLR-UHFFFAOYSA-N
MW1015.32 g/mol
LogP16.85
Rot. Bonds16

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

methyl 3-[4-(N-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate (PubChem CID 88849091) has the molecular formula C60H46N4O4S4 and a molecular weight of 1015.32 g/mol. Its IUPAC name is methyl 3-[4-(N-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(N-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate
PubChem CID88849091
Molecular FormulaC60H46N4O4S4
Molecular Weight1015.32 g/mol
Exact Mass1014.24
IUPAC Namemethyl 3-[4-(N-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3cccs3)cc2)c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7ccc(-c8cccs8)cc7)cc6)nc5cc4s3)cc2)cc1
InChIInChI=1S/C60H46N4O4S4/c1-67-57(65)33-11-39-7-21-45(22-8-39)63(47-25-13-41(14-26-47)53-5-3-35-69-53)49-29-17-43(18-30-49)59-61-51-37-56-52(38-55(51)71-59)62-60(72-56)44-19-31-50(32-20-44)64(46-23-9-40(10-24-46)12-34-58(66)68-2)48-27-15-42(16-28-48)54-6-4-36-70-54/h3-10,13-32,35-38H,11-12,33-34H2,1-2H3
InChIKeyCCVNTOMEXXXSLR-UHFFFAOYSA-N
XLogP16.85
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.32
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 3-[4-(N-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-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-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(N-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate (CID 88849091) is methyl 3-[4-(N-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(N-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(N-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate is COC(=O)CCc1ccc(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-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate?
The InChIKey is CCVNTOMEXXXSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N4O4S4/c1-67-57(65)33-11-39-7-21-45(22-8-39)63(47-25-13-41(14-26-47)53-5-3-35-69-53)49-29-17-43(18-30-49)59-61-51-37-56-52(38-55(51)71-59)62-60(72-56)44-19-31-50(32-20-44)64(46-23-9-40(10-24-46)12-34-58(66)68-2)48-27-15-42(16-28-48)54-6-4-36-70-54/h3-10,13-32,35-38H,11-12,33-34H2,1-2H3.
What are the key properties of methyl 3-[4-(N-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate?
methyl 3-[4-(N-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate has a molecular weight of 1015.32 g/mol, XLogP of 16.85, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(N-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-thiophen-2-ylphenyl)anilino]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenyl]-4-thiophen-2-ylanilino)phenyl]propanoate is sourced from PubChem (CID 88849091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).