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

C63H50N4O2S2 — CID 88848855

IUPACmethyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCCCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7ccc(-c8ccccc8)cc7)cc6)nc5cc4s3)cc2)cc1
InChIInChI=1S/C63H50N4O2S2/c1-3-10-43-15-28-51(29-16-43)66(53-32-20-47(21-33-53)45-11-6-4-7-12-45)55-36-24-49(25-37-55)62-64-57-41-60-58(42-59(57)70-62)65-63(71-60)50-26-38-56(39-27-50)67(52-30-17-44(18-31-52)19-40-61(68)69-2)54-34-22-48(23-35-54)46-13-8-5-9-14-46/h4-9,11-18,20-39,41-42H,3,10,19,40H2,1-2H3
InChIKeySVJWINCUODRHKW-UHFFFAOYSA-N
MW959.25 g/mol
LogP17.57
Rot. Bonds15

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

methyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate (PubChem CID 88848855) has the molecular formula C63H50N4O2S2 and a molecular weight of 959.25 g/mol. Its IUPAC name is methyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate
PubChem CID88848855
Molecular FormulaC63H50N4O2S2
Molecular Weight959.25 g/mol
Exact Mass958.34
IUPAC Namemethyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCCCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7ccc(-c8ccccc8)cc7)cc6)nc5cc4s3)cc2)cc1
InChIInChI=1S/C63H50N4O2S2/c1-3-10-43-15-28-51(29-16-43)66(53-32-20-47(21-33-53)45-11-6-4-7-12-45)55-36-24-49(25-37-55)62-64-57-41-60-58(42-59(57)70-62)65-63(71-60)50-26-38-56(39-27-50)67(52-30-17-44(18-31-52)19-40-61(68)69-2)54-34-22-48(23-35-54)46-13-8-5-9-14-46/h4-9,11-18,20-39,41-42H,3,10,19,40H2,1-2H3
InChIKeySVJWINCUODRHKW-UHFFFAOYSA-N
XLogP17.57
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.25
LogP ≤ 517.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate (CID 88848855) is methyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate is CCCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(CCC(=O)OC)cc7)c7ccc(-c8ccccc8)cc7)cc6)nc5cc4s3)cc2)cc1.
What is the InChIKey of methyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate?
The InChIKey is SVJWINCUODRHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H50N4O2S2/c1-3-10-43-15-28-51(29-16-43)66(53-32-20-47(21-33-53)45-11-6-4-7-12-45)55-36-24-49(25-37-55)62-64-57-41-60-58(42-59(57)70-62)65-63(71-60)50-26-38-56(39-27-50)67(52-30-17-44(18-31-52)19-40-61(68)69-2)54-34-22-48(23-35-54)46-13-8-5-9-14-46/h4-9,11-18,20-39,41-42H,3,10,19,40H2,1-2H3.
What are the key properties of methyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate?
methyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate has a molecular weight of 959.25 g/mol, XLogP of 17.57, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate is sourced from PubChem (CID 88848855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).