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

C60H46N4O4S4 — CID 88564261

IUPACmethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5cc6sc(-c7ccc(-c8ccc(N(c9ccccc9)c9ccc(CCC(=O)OC)cc9)cc8)s7)nc6cc5s4)s3)cc2)cc1
InChIInChI=1S/C60H46N4O4S4/c1-67-57(65)35-17-39-13-23-45(24-14-39)63(43-9-5-3-6-10-43)47-27-19-41(20-28-47)51-31-33-53(69-51)59-61-49-37-56-50(38-55(49)71-59)62-60(72-56)54-34-32-52(70-54)42-21-29-48(30-22-42)64(44-11-7-4-8-12-44)46-25-15-40(16-26-46)18-36-58(66)68-2/h3-16,19-34,37-38H,17-18,35-36H2,1-2H3
InChIKeyVEWJPRKZXDJYGV-UHFFFAOYSA-N
MW1015.32 g/mol
LogP16.85
Rot. Bonds16

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

methyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate (PubChem CID 88564261) has the molecular formula C60H46N4O4S4 and a molecular weight of 1015.32 g/mol. Its IUPAC name is methyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
PubChem CID88564261
Molecular FormulaC60H46N4O4S4
Molecular Weight1015.32 g/mol
Exact Mass1014.24
IUPAC Namemethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5cc6sc(-c7ccc(-c8ccc(N(c9ccccc9)c9ccc(CCC(=O)OC)cc9)cc8)s7)nc6cc5s4)s3)cc2)cc1
InChIInChI=1S/C60H46N4O4S4/c1-67-57(65)35-17-39-13-23-45(24-14-39)63(43-9-5-3-6-10-43)47-27-19-41(20-28-47)51-31-33-53(69-51)59-61-49-37-56-50(38-55(49)71-59)62-60(72-56)54-34-32-52(70-54)42-21-29-48(30-22-42)64(44-11-7-4-8-12-44)46-25-15-40(16-26-46)18-36-58(66)68-2/h3-16,19-34,37-38H,17-18,35-36H2,1-2H3
InChIKeyVEWJPRKZXDJYGV-UHFFFAOYSA-N
XLogP16.85
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.32
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-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-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate (CID 88564261) is methyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-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-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate is COC(=O)CCc1ccc(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-[2-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
The InChIKey is VEWJPRKZXDJYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N4O4S4/c1-67-57(65)35-17-39-13-23-45(24-14-39)63(43-9-5-3-6-10-43)47-27-19-41(20-28-47)51-31-33-53(69-51)59-61-49-37-56-50(38-55(49)71-59)62-60(72-56)54-34-32-52(70-54)42-21-29-48(30-22-42)64(44-11-7-4-8-12-44)46-25-15-40(16-26-46)18-36-58(66)68-2/h3-16,19-34,37-38H,17-18,35-36H2,1-2H3.
What are the key properties of methyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
methyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate has a molecular weight of 1015.32 g/mol, XLogP of 16.85, 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-[2-[5-[4-(N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate is sourced from PubChem (CID 88564261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).