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

C57H48N4O2S4 — CID 58403209

IUPACmethyl 3-[4-[N-(3-methylphenyl)-4-[5-[2-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]anilino]phenyl]propanoate
SMILESCCCc1ccc(N(c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccc(CCC(=O)OC)cc8)c8cccc(C)c8)cc7)s6)nc5s4)s3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C57H48N4O2S4/c1-5-8-39-13-22-43(23-14-39)60(47-11-6-9-37(2)35-47)45-26-18-41(19-27-45)49-30-32-51(64-49)54-58-56-57(66-54)59-55(67-56)52-33-31-50(65-52)42-20-28-46(29-21-42)61(48-12-7-10-38(3)36-48)44-24-15-40(16-25-44)17-34-53(62)63-4/h6-7,9-16,18-33,35-36H,5,8,17,34H2,1-4H3
InChIKeyXVLFFSDDCDDNPI-UHFFFAOYSA-N
MW949.30 g/mol
LogP17.16
Rot. Bonds15

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

methyl 3-[4-[N-(3-methylphenyl)-4-[5-[2-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]anilino]phenyl]propanoate (PubChem CID 58403209) has the molecular formula C57H48N4O2S4 and a molecular weight of 949.30 g/mol. Its IUPAC name is methyl 3-[4-[N-(3-methylphenyl)-4-[5-[2-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]anilino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[N-(3-methylphenyl)-4-[5-[2-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]anilino]phenyl]propanoate
PubChem CID58403209
Molecular FormulaC57H48N4O2S4
Molecular Weight949.30 g/mol
Exact Mass948.27
IUPAC Namemethyl 3-[4-[N-(3-methylphenyl)-4-[5-[2-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]anilino]phenyl]propanoate
SMILESCCCc1ccc(N(c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccc(CCC(=O)OC)cc8)c8cccc(C)c8)cc7)s6)nc5s4)s3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C57H48N4O2S4/c1-5-8-39-13-22-43(23-14-39)60(47-11-6-9-37(2)35-47)45-26-18-41(19-27-45)49-30-32-51(64-49)54-58-56-57(66-54)59-55(67-56)52-33-31-50(65-52)42-20-28-46(29-21-42)61(48-12-7-10-38(3)36-48)44-24-15-40(16-25-44)17-34-53(62)63-4/h6-7,9-16,18-33,35-36H,5,8,17,34H2,1-4H3
InChIKeyXVLFFSDDCDDNPI-UHFFFAOYSA-N
XLogP17.16
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.30
LogP ≤ 517.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[4-[N-(3-methylphenyl)-4-[5-[2-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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-[2-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]anilino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[N-(3-methylphenyl)-4-[5-[2-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]anilino]phenyl]propanoate (CID 58403209) is methyl 3-[4-[N-(3-methylphenyl)-4-[5-[2-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]anilino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[N-(3-methylphenyl)-4-[5-[2-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]anilino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[N-(3-methylphenyl)-4-[5-[2-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]anilino]phenyl]propanoate is CCCc1ccc(N(c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccc(CCC(=O)OC)cc8)c8cccc(C)c8)cc7)s6)nc5s4)s3)cc2)c2cccc(C)c2)cc1.
What is the InChIKey of methyl 3-[4-[N-(3-methylphenyl)-4-[5-[2-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]anilino]phenyl]propanoate?
The InChIKey is XVLFFSDDCDDNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48N4O2S4/c1-5-8-39-13-22-43(23-14-39)60(47-11-6-9-37(2)35-47)45-26-18-41(19-27-45)49-30-32-51(64-49)54-58-56-57(66-54)59-55(67-56)52-33-31-50(65-52)42-20-28-46(29-21-42)61(48-12-7-10-38(3)36-48)44-24-15-40(16-25-44)17-34-53(62)63-4/h6-7,9-16,18-33,35-36H,5,8,17,34H2,1-4H3.
What are the key properties of methyl 3-[4-[N-(3-methylphenyl)-4-[5-[2-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]anilino]phenyl]propanoate?
methyl 3-[4-[N-(3-methylphenyl)-4-[5-[2-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]anilino]phenyl]propanoate has a molecular weight of 949.30 g/mol, XLogP of 17.16, 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-[2-[5-[4-(N-(3-methylphenyl)-4-propylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]anilino]phenyl]propanoate is sourced from PubChem (CID 58403209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).