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

C59H46N4O2S4 — CID 58051817

IUPACmethyl 3-[4-(N-[4-[5-[6-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCCCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5cc6sc(-c7ccc(-c8ccc(N(c9ccccc9)c9ccc(CCC(=O)OC)cc9)cc8)s7)nc6cc5s4)s3)cc2)cc1
InChIInChI=1S/C59H46N4O2S4/c1-3-10-39-15-24-45(25-16-39)62(43-11-6-4-7-12-43)47-28-20-41(21-29-47)51-32-34-53(66-51)58-60-49-37-56-50(38-55(49)68-58)61-59(69-56)54-35-33-52(67-54)42-22-30-48(31-23-42)63(44-13-8-5-9-14-44)46-26-17-40(18-27-46)19-36-57(64)65-2/h4-9,11-18,20-35,37-38H,3,10,19,36H2,1-2H3
InChIKeyGJFISTITYUNEPY-UHFFFAOYSA-N
MW971.31 g/mol
LogP17.69
Rot. Bonds15

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

methyl 3-[4-(N-[4-[5-[6-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate (PubChem CID 58051817) has the molecular formula C59H46N4O2S4 and a molecular weight of 971.31 g/mol. Its IUPAC name is methyl 3-[4-(N-[4-[5-[6-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(N-[4-[5-[6-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
PubChem CID58051817
Molecular FormulaC59H46N4O2S4
Molecular Weight971.31 g/mol
Exact Mass970.25
IUPAC Namemethyl 3-[4-(N-[4-[5-[6-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCCCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5cc6sc(-c7ccc(-c8ccc(N(c9ccccc9)c9ccc(CCC(=O)OC)cc9)cc8)s7)nc6cc5s4)s3)cc2)cc1
InChIInChI=1S/C59H46N4O2S4/c1-3-10-39-15-24-45(25-16-39)62(43-11-6-4-7-12-43)47-28-20-41(21-29-47)51-32-34-53(66-51)58-60-49-37-56-50(38-55(49)68-58)61-59(69-56)54-35-33-52(67-54)42-22-30-48(31-23-42)63(44-13-8-5-9-14-44)46-26-17-40(18-27-46)19-36-57(64)65-2/h4-9,11-18,20-35,37-38H,3,10,19,36H2,1-2H3
InChIKeyGJFISTITYUNEPY-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-[5-[6-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-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-[6-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(N-[4-[5-[6-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate (CID 58051817) is methyl 3-[4-(N-[4-[5-[6-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(N-[4-[5-[6-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(N-[4-[5-[6-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate is CCCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5cc6sc(-c7ccc(-c8ccc(N(c9ccccc9)c9ccc(CCC(=O)OC)cc9)cc8)s7)nc6cc5s4)s3)cc2)cc1.
What is the InChIKey of methyl 3-[4-(N-[4-[5-[6-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
The InChIKey is GJFISTITYUNEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46N4O2S4/c1-3-10-39-15-24-45(25-16-39)62(43-11-6-4-7-12-43)47-28-20-41(21-29-47)51-32-34-53(66-51)58-60-49-37-56-50(38-55(49)68-58)61-59(69-56)54-35-33-52(67-54)42-22-30-48(31-23-42)63(44-13-8-5-9-14-44)46-26-17-40(18-27-46)19-36-57(64)65-2/h4-9,11-18,20-35,37-38H,3,10,19,36H2,1-2H3.
What are the key properties of methyl 3-[4-(N-[4-[5-[6-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
methyl 3-[4-(N-[4-[5-[6-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]phenyl]anilino)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-[5-[6-[5-[4-(N-(4-propylphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate is sourced from PubChem (CID 58051817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).