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

C61H50N4O2S4 — CID 58051812

IUPACmethyl 3-[4-[N-(3-methylphenyl)-4-[5-[6-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]anilino]phenyl]propanoate
SMILESCCCc1ccc(N(c2ccc(-c3ccc(-c4nc5cc6sc(-c7ccc(-c8ccc(N(c9ccc(CCC(=O)OC)cc9)c9cccc(C)c9)cc8)s7)nc6cc5s4)s3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C61H50N4O2S4/c1-5-8-41-13-22-45(23-14-41)64(49-11-6-9-39(2)35-49)47-26-18-43(19-27-47)53-30-32-55(68-53)60-62-51-37-58-52(38-57(51)70-60)63-61(71-58)56-33-31-54(69-56)44-20-28-48(29-21-44)65(50-12-7-10-40(3)36-50)46-24-15-42(16-25-46)17-34-59(66)67-4/h6-7,9-16,18-33,35-38H,5,8,17,34H2,1-4H3
InChIKeyYWAVRAXLPSTDSB-UHFFFAOYSA-N
MW999.36 g/mol
LogP18.31
Rot. Bonds15

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

methyl 3-[4-[N-(3-methylphenyl)-4-[5-[6-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]anilino]phenyl]propanoate (PubChem CID 58051812) has the molecular formula C61H50N4O2S4 and a molecular weight of 999.36 g/mol. Its IUPAC name is methyl 3-[4-[N-(3-methylphenyl)-4-[5-[6-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]anilino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[N-(3-methylphenyl)-4-[5-[6-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]anilino]phenyl]propanoate
PubChem CID58051812
Molecular FormulaC61H50N4O2S4
Molecular Weight999.36 g/mol
Exact Mass998.28
IUPAC Namemethyl 3-[4-[N-(3-methylphenyl)-4-[5-[6-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]anilino]phenyl]propanoate
SMILESCCCc1ccc(N(c2ccc(-c3ccc(-c4nc5cc6sc(-c7ccc(-c8ccc(N(c9ccc(CCC(=O)OC)cc9)c9cccc(C)c9)cc8)s7)nc6cc5s4)s3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C61H50N4O2S4/c1-5-8-41-13-22-45(23-14-41)64(49-11-6-9-39(2)35-49)47-26-18-43(19-27-47)53-30-32-55(68-53)60-62-51-37-58-52(38-57(51)70-60)63-61(71-58)56-33-31-54(69-56)44-20-28-48(29-21-44)65(50-12-7-10-40(3)36-50)46-24-15-42(16-25-46)17-34-59(66)67-4/h6-7,9-16,18-33,35-38H,5,8,17,34H2,1-4H3
InChIKeyYWAVRAXLPSTDSB-UHFFFAOYSA-N
XLogP18.31
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.36
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[N-(3-methylphenyl)-4-[5-[6-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]anilino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[N-(3-methylphenyl)-4-[5-[6-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]anilino]phenyl]propanoate (CID 58051812) is methyl 3-[4-[N-(3-methylphenyl)-4-[5-[6-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]anilino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[N-(3-methylphenyl)-4-[5-[6-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]anilino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[N-(3-methylphenyl)-4-[5-[6-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]anilino]phenyl]propanoate is CCCc1ccc(N(c2ccc(-c3ccc(-c4nc5cc6sc(-c7ccc(-c8ccc(N(c9ccc(CCC(=O)OC)cc9)c9cccc(C)c9)cc8)s7)nc6cc5s4)s3)cc2)c2cccc(C)c2)cc1.
What is the InChIKey of methyl 3-[4-[N-(3-methylphenyl)-4-[5-[6-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]anilino]phenyl]propanoate?
The InChIKey is YWAVRAXLPSTDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50N4O2S4/c1-5-8-41-13-22-45(23-14-41)64(49-11-6-9-39(2)35-49)47-26-18-43(19-27-47)53-30-32-55(68-53)60-62-51-37-58-52(38-57(51)70-60)63-61(71-58)56-33-31-54(69-56)44-20-28-48(29-21-44)65(50-12-7-10-40(3)36-50)46-24-15-42(16-25-46)17-34-59(66)67-4/h6-7,9-16,18-33,35-38H,5,8,17,34H2,1-4H3.
What are the key properties of methyl 3-[4-[N-(3-methylphenyl)-4-[5-[6-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]anilino]phenyl]propanoate?
methyl 3-[4-[N-(3-methylphenyl)-4-[5-[6-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]anilino]phenyl]propanoate has a molecular weight of 999.36 g/mol, XLogP of 18.31, 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-(3-methylphenyl)-4-[5-[6-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]anilino]phenyl]propanoate is sourced from PubChem (CID 58051812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).