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

C55H44N4O2S4 — CID 58223765

IUPACmethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCCCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccccc8)c8ccc(CCC(=O)OC)cc8)cc7)s6)nc5s4)s3)cc2)cc1
InChIInChI=1S/C55H44N4O2S4/c1-3-10-37-15-24-43(25-16-37)58(41-11-6-4-7-12-41)45-28-20-39(21-29-45)47-32-34-49(62-47)52-56-54-55(64-52)57-53(65-54)50-35-33-48(63-50)40-22-30-46(31-23-40)59(42-13-8-5-9-14-42)44-26-17-38(18-27-44)19-36-51(60)61-2/h4-9,11-18,20-35H,3,10,19,36H2,1-2H3
InChIKeyKUYQJMMDPUUKQY-UHFFFAOYSA-N
MW921.25 g/mol
LogP16.54
Rot. Bonds15

About methyl 3-[4-(N-[4-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)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-(N-[4-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate (PubChem CID 58223765) has the molecular formula C55H44N4O2S4 and a molecular weight of 921.25 g/mol. Its IUPAC name is methyl 3-[4-(N-[4-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)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 Namemethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
PubChem CID58223765
Molecular FormulaC55H44N4O2S4
Molecular Weight921.25 g/mol
Exact Mass920.23
IUPAC Namemethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCCCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccccc8)c8ccc(CCC(=O)OC)cc8)cc7)s6)nc5s4)s3)cc2)cc1
InChIInChI=1S/C55H44N4O2S4/c1-3-10-37-15-24-43(25-16-37)58(41-11-6-4-7-12-41)45-28-20-39(21-29-45)47-32-34-49(62-47)52-56-54-55(64-52)57-53(65-54)50-35-33-48(63-50)40-22-30-46(31-23-40)59(42-13-8-5-9-14-42)44-26-17-38(18-27-44)19-36-51(60)61-2/h4-9,11-18,20-35H,3,10,19,36H2,1-2H3
InChIKeyKUYQJMMDPUUKQY-UHFFFAOYSA-N
XLogP16.54
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.25
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[4-(N-[4-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(N-[4-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)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-(N-[4-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate (CID 58223765) is methyl 3-[4-(N-[4-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)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-(N-[4-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)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-(N-[4-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)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(c2ccccc2)c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccccc8)c8ccc(CCC(=O)OC)cc8)cc7)s6)nc5s4)s3)cc2)cc1.
What is the InChIKey of methyl 3-[4-(N-[4-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)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 KUYQJMMDPUUKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N4O2S4/c1-3-10-37-15-24-43(25-16-37)58(41-11-6-4-7-12-41)45-28-20-39(21-29-45)47-32-34-49(62-47)52-56-54-55(64-52)57-53(65-54)50-35-33-48(63-50)40-22-30-46(31-23-40)59(42-13-8-5-9-14-42)44-26-17-38(18-27-44)19-36-51(60)61-2/h4-9,11-18,20-35H,3,10,19,36H2,1-2H3.
What are the key properties of methyl 3-[4-(N-[4-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)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-(N-[4-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)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 921.25 g/mol, XLogP of 16.54, 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-[5-[2-[5-[4-(N-(4-propylphenyl)anilino)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 58223765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).