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

C62H50N4O4S4 — CID 88564453

IUPACmethyl 3-[4-[4-[5-[2-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(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/C62H50N4O4S4/c1-39-7-5-9-49(35-39)65(45-21-11-41(12-22-45)15-33-59(67)69-3)47-25-17-43(18-26-47)53-29-31-55(71-53)61-63-51-37-58-52(38-57(51)73-61)64-62(74-58)56-32-30-54(72-56)44-19-27-48(28-20-44)66(50-10-6-8-40(2)36-50)46-23-13-42(14-24-46)16-34-60(68)70-4/h5-14,17-32,35-38H,15-16,33-34H2,1-4H3
InChIKeyIWIUIXZELGXWCV-UHFFFAOYSA-N
MW1043.37 g/mol
LogP17.46
Rot. Bonds16

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

methyl 3-[4-[4-[5-[2-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate (PubChem CID 88564453) has the molecular formula C62H50N4O4S4 and a molecular weight of 1043.37 g/mol. Its IUPAC name is methyl 3-[4-[4-[5-[2-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[5-[2-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate
PubChem CID88564453
Molecular FormulaC62H50N4O4S4
Molecular Weight1043.37 g/mol
Exact Mass1042.27
IUPAC Namemethyl 3-[4-[4-[5-[2-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(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/C62H50N4O4S4/c1-39-7-5-9-49(35-39)65(45-21-11-41(12-22-45)15-33-59(67)69-3)47-25-17-43(18-26-47)53-29-31-55(71-53)61-63-51-37-58-52(38-57(51)73-61)64-62(74-58)56-32-30-54(72-56)44-19-27-48(28-20-44)66(50-10-6-8-40(2)36-50)46-23-13-42(14-24-46)16-34-60(68)70-4/h5-14,17-32,35-38H,15-16,33-34H2,1-4H3
InChIKeyIWIUIXZELGXWCV-UHFFFAOYSA-N
XLogP17.46
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.37
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[5-[2-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[4-[5-[2-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate (CID 88564453) is methyl 3-[4-[4-[5-[2-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-[5-[2-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-[5-[2-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate is COC(=O)CCc1ccc(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-[4-[5-[2-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate?
The InChIKey is IWIUIXZELGXWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50N4O4S4/c1-39-7-5-9-49(35-39)65(45-21-11-41(12-22-45)15-33-59(67)69-3)47-25-17-43(18-26-47)53-29-31-55(71-53)61-63-51-37-58-52(38-57(51)73-61)64-62(74-58)56-32-30-54(72-56)44-19-27-48(28-20-44)66(50-10-6-8-40(2)36-50)46-23-13-42(14-24-46)16-34-60(68)70-4/h5-14,17-32,35-38H,15-16,33-34H2,1-4H3.
What are the key properties of methyl 3-[4-[4-[5-[2-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate?
methyl 3-[4-[4-[5-[2-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate has a molecular weight of 1043.37 g/mol, XLogP of 17.46, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[5-[2-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-methylphenyl)anilino]phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]-N-(3-methylphenyl)anilino]phenyl]propanoate is sourced from PubChem (CID 88564453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).