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

C53H46N4O2S2 — CID 58051805

IUPACmethyl 3-[4-(4-methyl-N-[4-[6-[4-(4-methyl-N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCCCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(C)cc7)c7ccc(CCC(=O)OC)cc7)cc6)nc5cc4s3)cc2)cc1
InChIInChI=1S/C53H46N4O2S2/c1-5-6-37-11-24-43(25-12-37)56(41-20-7-35(2)8-21-41)45-28-16-39(17-29-45)52-54-47-33-50-48(34-49(47)60-52)55-53(61-50)40-18-30-46(31-19-40)57(42-22-9-36(3)10-23-42)44-26-13-38(14-27-44)15-32-51(58)59-4/h7-14,16-31,33-34H,5-6,15,32H2,1-4H3
InChIKeyYXSQRQBAOMEUJT-UHFFFAOYSA-N
MW835.11 g/mol
LogP14.85
Rot. Bonds13

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

methyl 3-[4-(4-methyl-N-[4-[6-[4-(4-methyl-N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate (PubChem CID 58051805) has the molecular formula C53H46N4O2S2 and a molecular weight of 835.11 g/mol. Its IUPAC name is methyl 3-[4-(4-methyl-N-[4-[6-[4-(4-methyl-N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-methyl-N-[4-[6-[4-(4-methyl-N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate
PubChem CID58051805
Molecular FormulaC53H46N4O2S2
Molecular Weight835.11 g/mol
Exact Mass834.31
IUPAC Namemethyl 3-[4-(4-methyl-N-[4-[6-[4-(4-methyl-N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCCCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(C)cc7)c7ccc(CCC(=O)OC)cc7)cc6)nc5cc4s3)cc2)cc1
InChIInChI=1S/C53H46N4O2S2/c1-5-6-37-11-24-43(25-12-37)56(41-20-7-35(2)8-21-41)45-28-16-39(17-29-45)52-54-47-33-50-48(34-49(47)60-52)55-53(61-50)40-18-30-46(31-19-40)57(42-22-9-36(3)10-23-42)44-26-13-38(14-27-44)15-32-51(58)59-4/h7-14,16-31,33-34H,5-6,15,32H2,1-4H3
InChIKeyYXSQRQBAOMEUJT-UHFFFAOYSA-N
XLogP14.85
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.11
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-(4-methyl-N-[4-[6-[4-(4-methyl-N-(4-propylphenyl)anilino)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-methyl-N-[4-[6-[4-(4-methyl-N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(4-methyl-N-[4-[6-[4-(4-methyl-N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate (CID 58051805) is methyl 3-[4-(4-methyl-N-[4-[6-[4-(4-methyl-N-(4-propylphenyl)anilino)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-methyl-N-[4-[6-[4-(4-methyl-N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(4-methyl-N-[4-[6-[4-(4-methyl-N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate is CCCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccc(C)cc7)c7ccc(CCC(=O)OC)cc7)cc6)nc5cc4s3)cc2)cc1.
What is the InChIKey of methyl 3-[4-(4-methyl-N-[4-[6-[4-(4-methyl-N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate?
The InChIKey is YXSQRQBAOMEUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N4O2S2/c1-5-6-37-11-24-43(25-12-37)56(41-20-7-35(2)8-21-41)45-28-16-39(17-29-45)52-54-47-33-50-48(34-49(47)60-52)55-53(61-50)40-18-30-46(31-19-40)57(42-22-9-36(3)10-23-42)44-26-13-38(14-27-44)15-32-51(58)59-4/h7-14,16-31,33-34H,5-6,15,32H2,1-4H3.
What are the key properties of methyl 3-[4-(4-methyl-N-[4-[6-[4-(4-methyl-N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate?
methyl 3-[4-(4-methyl-N-[4-[6-[4-(4-methyl-N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate has a molecular weight of 835.11 g/mol, XLogP of 14.85, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-methyl-N-[4-[6-[4-(4-methyl-N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate is sourced from PubChem (CID 58051805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).