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

C51H42N4O2S2 — CID 58051814

IUPACmethyl 3-[4-(N-[4-[6-[4-(N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCCCc1ccc(N(c2ccccc2)c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccccc7)c7ccc(CCC(=O)OC)cc7)cc6)nc5cc4s3)cc2)cc1
InChIInChI=1S/C51H42N4O2S2/c1-3-10-35-15-24-41(25-16-35)54(39-11-6-4-7-12-39)43-28-20-37(21-29-43)50-52-45-33-48-46(34-47(45)58-50)53-51(59-48)38-22-30-44(31-23-38)55(40-13-8-5-9-14-40)42-26-17-36(18-27-42)19-32-49(56)57-2/h4-9,11-18,20-31,33-34H,3,10,19,32H2,1-2H3
InChIKeyKXPLSKQHDPAWGB-UHFFFAOYSA-N
MW807.06 g/mol
LogP14.24
Rot. Bonds13

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

methyl 3-[4-(N-[4-[6-[4-(N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate (PubChem CID 58051814) has the molecular formula C51H42N4O2S2 and a molecular weight of 807.06 g/mol. Its IUPAC name is methyl 3-[4-(N-[4-[6-[4-(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-(N-[4-[6-[4-(N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate
PubChem CID58051814
Molecular FormulaC51H42N4O2S2
Molecular Weight807.06 g/mol
Exact Mass806.27
IUPAC Namemethyl 3-[4-(N-[4-[6-[4-(N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCCCc1ccc(N(c2ccccc2)c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccccc7)c7ccc(CCC(=O)OC)cc7)cc6)nc5cc4s3)cc2)cc1
InChIInChI=1S/C51H42N4O2S2/c1-3-10-35-15-24-41(25-16-35)54(39-11-6-4-7-12-39)43-28-20-37(21-29-43)50-52-45-33-48-46(34-47(45)58-50)53-51(59-48)38-22-30-44(31-23-38)55(40-13-8-5-9-14-40)42-26-17-36(18-27-42)19-32-49(56)57-2/h4-9,11-18,20-31,33-34H,3,10,19,32H2,1-2H3
InChIKeyKXPLSKQHDPAWGB-UHFFFAOYSA-N
XLogP14.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.06
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-(N-[4-[6-[4-(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-(N-[4-[6-[4-(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-(N-[4-[6-[4-(N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate (CID 58051814) is methyl 3-[4-(N-[4-[6-[4-(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-(N-[4-[6-[4-(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-(N-[4-[6-[4-(N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate is CCCc1ccc(N(c2ccccc2)c2ccc(-c3nc4cc5sc(-c6ccc(N(c7ccccc7)c7ccc(CCC(=O)OC)cc7)cc6)nc5cc4s3)cc2)cc1.
What is the InChIKey of methyl 3-[4-(N-[4-[6-[4-(N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate?
The InChIKey is KXPLSKQHDPAWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N4O2S2/c1-3-10-35-15-24-41(25-16-35)54(39-11-6-4-7-12-39)43-28-20-37(21-29-43)50-52-45-33-48-46(34-47(45)58-50)53-51(59-48)38-22-30-44(31-23-38)55(40-13-8-5-9-14-40)42-26-17-36(18-27-42)19-32-49(56)57-2/h4-9,11-18,20-31,33-34H,3,10,19,32H2,1-2H3.
What are the key properties of methyl 3-[4-(N-[4-[6-[4-(N-(4-propylphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate?
methyl 3-[4-(N-[4-[6-[4-(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 807.06 g/mol, XLogP of 14.24, 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-[4-[6-[4-(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 58051814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).