2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine

C92H56N28S6 — CID 157368816

IUPAC2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine
SMILESCn1c(-c2c(-c3nc4cccnc4n3C)c(-c3nc4cccnc4n3C)c(-c3nc4cccnc4n3C)c(-c3nc4cccnc4n3C)c2-c2nc3cccnc3n2C)nc2ccccc21.c1ccc2sc(-c3c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c3-c3nc4cccnc4s3)nc2c1
InChIInChI=1S/C49H37N17.C43H19N11S6/c1-61-32-20-8-7-14-26(32)55-44(61)33-34(45-56-27-15-9-21-50-39(27)62(45)2)36(47-58-29-17-11-23-52-41(29)64(47)4)38(49-60-31-19-13-25-54-43(31)66(49)6)37(48-59-30-18-12-24-53-42(30)65(48)5)35(33)46-57-28-16-10-22-51-40(28)63(46)3;1-2-14-26-20(8-1)49-38(55-26)27-28(39-50-21-9-3-15-44-33(21)56-39)30(41-52-23-11-5-17-46-35(23)58-41)32(43-54-25-13-7-19-48-37(25)60-43)31(42-53-24-12-6-18-47-36(24)59-42)29(27)40-51-22-10-4-16-45-34(22)57-40/h7-25H,1-6H3;1-19H
InChIKeyBJMVXTJWWNSMGK-UHFFFAOYSA-N
MW1746.06 g/mol
LogP20.31
Rot. Bonds12

About 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine

2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine (PubChem CID 157368816) has the molecular formula C92H56N28S6 and a molecular weight of 1746.06 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine
PubChem CID157368816
Molecular FormulaC92H56N28S6
Molecular Weight1746.06 g/mol
Exact Mass1744.36
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine
SMILESCn1c(-c2c(-c3nc4cccnc4n3C)c(-c3nc4cccnc4n3C)c(-c3nc4cccnc4n3C)c(-c3nc4cccnc4n3C)c2-c2nc3cccnc3n2C)nc2ccccc21.c1ccc2sc(-c3c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c3-c3nc4cccnc4s3)nc2c1
InChIInChI=1S/C49H37N17.C43H19N11S6/c1-61-32-20-8-7-14-26(32)55-44(61)33-34(45-56-27-15-9-21-50-39(27)62(45)2)36(47-58-29-17-11-23-52-41(29)64(47)4)38(49-60-31-19-13-25-54-43(31)66(49)6)37(48-59-30-18-12-24-53-42(30)65(48)5)35(33)46-57-28-16-10-22-51-40(28)63(46)3;1-2-14-26-20(8-1)49-38(55-26)27-28(39-50-21-9-3-15-44-33(21)56-39)30(41-52-23-11-5-17-46-35(23)58-41)32(43-54-25-13-7-19-48-37(25)60-43)31(42-53-24-12-6-18-47-36(24)59-42)29(27)40-51-22-10-4-16-45-34(22)57-40/h7-25H,1-6H3;1-19H
InChIKeyBJMVXTJWWNSMGK-UHFFFAOYSA-N
XLogP20.31
TPSA313.16 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds12
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001746.06
LogP ≤ 520.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Analyze 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine (CID 157368816) is 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine is Cn1c(-c2c(-c3nc4cccnc4n3C)c(-c3nc4cccnc4n3C)c(-c3nc4cccnc4n3C)c(-c3nc4cccnc4n3C)c2-c2nc3cccnc3n2C)nc2ccccc21.c1ccc2sc(-c3c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c3-c3nc4cccnc4s3)nc2c1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine?
The InChIKey is BJMVXTJWWNSMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N17.C43H19N11S6/c1-61-32-20-8-7-14-26(32)55-44(61)33-34(45-56-27-15-9-21-50-39(27)62(45)2)36(47-58-29-17-11-23-52-41(29)64(47)4)38(49-60-31-19-13-25-54-43(31)66(49)6)37(48-59-30-18-12-24-53-42(30)65(48)5)35(33)46-57-28-16-10-22-51-40(28)63(46)3;1-2-14-26-20(8-1)49-38(55-26)27-28(39-50-21-9-3-15-44-33(21)56-39)30(41-52-23-11-5-17-46-35(23)58-41)32(43-54-25-13-7-19-48-37(25)60-43)31(42-53-24-12-6-18-47-36(24)59-42)29(27)40-51-22-10-4-16-45-34(22)57-40/h7-25H,1-6H3;1-19H.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine?
2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine has a molecular weight of 1746.06 g/mol, XLogP of 20.31, 12 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine;3-methyl-2-[2-(1-methylbenzimidazol-2-yl)-3,4,5,6-tetrakis(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 157368816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).