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

C56H44N4O4S4 — CID 88891626

IUPACmethyl 3-[4-(N-[4-[5-[5-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccccc8)c8ccc(CCC(=O)OC)cc8)cc7)s6)nc5s4)s3)cc2)cc1
InChIInChI=1S/C56H44N4O4S4/c1-63-51(61)35-17-37-13-23-43(24-14-37)59(41-9-5-3-6-10-41)45-27-19-39(20-28-45)47-31-33-49(65-47)53-57-55-56(67-53)58-54(68-55)50-34-32-48(66-50)40-21-29-46(30-22-40)60(42-11-7-4-8-12-42)44-25-15-38(16-26-44)18-36-52(62)64-2/h3-16,19-34H,17-18,35-36H2,1-2H3
InChIKeyPZNWFBRRUGUHJE-UHFFFAOYSA-N
MW965.26 g/mol
LogP15.69
Rot. Bonds16

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

methyl 3-[4-(N-[4-[5-[5-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate (PubChem CID 88891626) has the molecular formula C56H44N4O4S4 and a molecular weight of 965.26 g/mol. Its IUPAC name is methyl 3-[4-(N-[4-[5-[5-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(N-[4-[5-[5-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
PubChem CID88891626
Molecular FormulaC56H44N4O4S4
Molecular Weight965.26 g/mol
Exact Mass964.22
IUPAC Namemethyl 3-[4-(N-[4-[5-[5-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccccc8)c8ccc(CCC(=O)OC)cc8)cc7)s6)nc5s4)s3)cc2)cc1
InChIInChI=1S/C56H44N4O4S4/c1-63-51(61)35-17-37-13-23-43(24-14-37)59(41-9-5-3-6-10-41)45-27-19-39(20-28-45)47-31-33-49(65-47)53-57-55-56(67-53)58-54(68-55)50-34-32-48(66-50)40-21-29-46(30-22-40)60(42-11-7-4-8-12-42)44-25-15-38(16-26-44)18-36-52(62)64-2/h3-16,19-34H,17-18,35-36H2,1-2H3
InChIKeyPZNWFBRRUGUHJE-UHFFFAOYSA-N
XLogP15.69
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.26
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 3-[4-(N-[4-[5-[5-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-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-[5-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(N-[4-[5-[5-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate (CID 88891626) is methyl 3-[4-(N-[4-[5-[5-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(N-[4-[5-[5-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(N-[4-[5-[5-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate is COC(=O)CCc1ccc(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-[5-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
The InChIKey is PZNWFBRRUGUHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N4O4S4/c1-63-51(61)35-17-37-13-23-43(24-14-37)59(41-9-5-3-6-10-41)45-27-19-39(20-28-45)47-31-33-49(65-47)53-57-55-56(67-53)58-54(68-55)50-34-32-48(66-50)40-21-29-46(30-22-40)60(42-11-7-4-8-12-42)44-25-15-38(16-26-44)18-36-52(62)64-2/h3-16,19-34H,17-18,35-36H2,1-2H3.
What are the key properties of methyl 3-[4-(N-[4-[5-[5-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
methyl 3-[4-(N-[4-[5-[5-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate has a molecular weight of 965.26 g/mol, XLogP of 15.69, 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-[5-[5-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate is sourced from PubChem (CID 88891626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).