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

C59H46N4O2S2 — CID 58051818

IUPACmethyl 3-[4-[N-naphthalen-1-yl-4-[6-[4-(N-naphthalen-1-yl-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]anilino]phenyl]propanoate
SMILESCCCc1ccc(N(c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7cccc8ccccc78)cc6)nc5cc4s3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C59H46N4O2S2/c1-3-10-39-19-28-45(29-20-39)62(53-17-8-13-41-11-4-6-15-49(41)53)47-32-24-43(25-33-47)58-60-51-37-56-52(38-55(51)66-58)61-59(67-56)44-26-34-48(35-27-44)63(54-18-9-14-42-12-5-7-16-50(42)54)46-30-21-40(22-31-46)23-36-57(64)65-2/h4-9,11-22,24-35,37-38H,3,10,23,36H2,1-2H3
InChIKeyYJNKWVUGHGYAKA-UHFFFAOYSA-N
MW907.18 g/mol
LogP16.54
Rot. Bonds13

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

methyl 3-[4-[N-naphthalen-1-yl-4-[6-[4-(N-naphthalen-1-yl-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]anilino]phenyl]propanoate (PubChem CID 58051818) has the molecular formula C59H46N4O2S2 and a molecular weight of 907.18 g/mol. Its IUPAC name is methyl 3-[4-[N-naphthalen-1-yl-4-[6-[4-(N-naphthalen-1-yl-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]anilino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[N-naphthalen-1-yl-4-[6-[4-(N-naphthalen-1-yl-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]anilino]phenyl]propanoate
PubChem CID58051818
Molecular FormulaC59H46N4O2S2
Molecular Weight907.18 g/mol
Exact Mass906.31
IUPAC Namemethyl 3-[4-[N-naphthalen-1-yl-4-[6-[4-(N-naphthalen-1-yl-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]anilino]phenyl]propanoate
SMILESCCCc1ccc(N(c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7cccc8ccccc78)cc6)nc5cc4s3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C59H46N4O2S2/c1-3-10-39-19-28-45(29-20-39)62(53-17-8-13-41-11-4-6-15-49(41)53)47-32-24-43(25-33-47)58-60-51-37-56-52(38-55(51)66-58)61-59(67-56)44-26-34-48(35-27-44)63(54-18-9-14-42-12-5-7-16-50(42)54)46-30-21-40(22-31-46)23-36-57(64)65-2/h4-9,11-22,24-35,37-38H,3,10,23,36H2,1-2H3
InChIKeyYJNKWVUGHGYAKA-UHFFFAOYSA-N
XLogP16.54
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.18
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[N-naphthalen-1-yl-4-[6-[4-(N-naphthalen-1-yl-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]anilino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[N-naphthalen-1-yl-4-[6-[4-(N-naphthalen-1-yl-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]anilino]phenyl]propanoate (CID 58051818) is methyl 3-[4-[N-naphthalen-1-yl-4-[6-[4-(N-naphthalen-1-yl-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]anilino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[N-naphthalen-1-yl-4-[6-[4-(N-naphthalen-1-yl-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]anilino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[N-naphthalen-1-yl-4-[6-[4-(N-naphthalen-1-yl-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]anilino]phenyl]propanoate is CCCc1ccc(N(c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7cccc8ccccc78)cc6)nc5cc4s3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of methyl 3-[4-[N-naphthalen-1-yl-4-[6-[4-(N-naphthalen-1-yl-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]anilino]phenyl]propanoate?
The InChIKey is YJNKWVUGHGYAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46N4O2S2/c1-3-10-39-19-28-45(29-20-39)62(53-17-8-13-41-11-4-6-15-49(41)53)47-32-24-43(25-33-47)58-60-51-37-56-52(38-55(51)66-58)61-59(67-56)44-26-34-48(35-27-44)63(54-18-9-14-42-12-5-7-16-50(42)54)46-30-21-40(22-31-46)23-36-57(64)65-2/h4-9,11-22,24-35,37-38H,3,10,23,36H2,1-2H3.
What are the key properties of methyl 3-[4-[N-naphthalen-1-yl-4-[6-[4-(N-naphthalen-1-yl-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]anilino]phenyl]propanoate?
methyl 3-[4-[N-naphthalen-1-yl-4-[6-[4-(N-naphthalen-1-yl-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]anilino]phenyl]propanoate has a molecular weight of 907.18 g/mol, XLogP of 16.54, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[N-naphthalen-1-yl-4-[6-[4-(N-naphthalen-1-yl-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]anilino]phenyl]propanoate is sourced from PubChem (CID 58051818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).