5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine

C51H45F2N9S2 — CID 123389591

IUPAC5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine
SMILESCCc1ncc(C/N=C2/C=C(c3ccc4ncsc4c3)C(c3cc(C)c(F)c(-c4cc(-c5cc(NCc6cnc[nH]6)cnc5-c5ccc(F)c(C)c5)cc5scnc45)c3)CCCC2)[nH]1
InChIInChI=1S/C51H45F2N9S2/c1-4-48-57-25-38(62-48)24-55-35-7-5-6-8-39(40(19-35)31-10-12-45-46(17-31)63-27-60-45)33-14-30(3)49(53)42(15-33)43-16-34(18-47-51(43)61-28-64-47)41-20-36(56-23-37-21-54-26-59-37)22-58-50(41)32-9-11-44(52)29(2)13-32/h9-22,25-28,39,56H,4-8,23-24H2,1-3H3,(H,54,59)(H,57,62)/b40-19?,55-35+
InChIKeyWJCCGAONIRIOLC-IGMDNUIDSA-N
MW886.11 g/mol
LogP13.20
Rot. Bonds11

About 5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine

5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine (PubChem CID 123389591) has the molecular formula C51H45F2N9S2 and a molecular weight of 886.11 g/mol. Its IUPAC name is 5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine.

Molecular Properties

Compound Name5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine
PubChem CID123389591
Molecular FormulaC51H45F2N9S2
Molecular Weight886.11 g/mol
Exact Mass885.32
IUPAC Name5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine
SMILESCCc1ncc(C/N=C2/C=C(c3ccc4ncsc4c3)C(c3cc(C)c(F)c(-c4cc(-c5cc(NCc6cnc[nH]6)cnc5-c5ccc(F)c(C)c5)cc5scnc45)c3)CCCC2)[nH]1
InChIInChI=1S/C51H45F2N9S2/c1-4-48-57-25-38(62-48)24-55-35-7-5-6-8-39(40(19-35)31-10-12-45-46(17-31)63-27-60-45)33-14-30(3)49(53)42(15-33)43-16-34(18-47-51(43)61-28-64-47)41-20-36(56-23-37-21-54-26-59-37)22-58-50(41)32-9-11-44(52)29(2)13-32/h9-22,25-28,39,56H,4-8,23-24H2,1-3H3,(H,54,59)(H,57,62)/b40-19?,55-35+
InChIKeyWJCCGAONIRIOLC-IGMDNUIDSA-N
XLogP13.20
TPSA120.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.11
LogP ≤ 513.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine with MolForge

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Related Compounds

6-[5-(4-methyl-1,3-thiazol-2-yl)-2-piperidin-4-yl-1H-imidazol-4-yl]-1,3-benzothiazole
CID 136105632
N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]butan-1-amine
CID 136105686
6-[2-cyclohexyl-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-4-yl]-1,3-benzothiazole
CID 136105687
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70978243
6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine
CID 70977686
6-fluoro-2-(5-fluoro-1H-indol-3-yl)-N-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-amine
CID 52953300
6-fluoro-N-(4-fluorophenyl)-2-(6-methylquinolin-3-yl)imidazo[2,1-b][1,3]benzothiazol-1-amine
CID 53230743
6-fluoro-N-(4-fluorophenyl)-2-(5-methyl-1H-indol-3-yl)imidazo[2,1-b][1,3]benzothiazol-1-amine
CID 53230744
N-(4-fluorophenyl)-2-(1H-indol-3-yl)imidazo[2,1-b][1,3]benzothiazol-1-amine
CID 138982742
5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole
CID 25204214
N-[2-(pyrrolidin-1-ylmethyl)phenyl]-4-[6-[2-[[2-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 49833057
N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine
CID 57834345

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine?
The IUPAC name of 5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine (CID 123389591) is 5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine.
What is the SMILES notation for 5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine?
The canonical SMILES for 5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine is CCc1ncc(C/N=C2/C=C(c3ccc4ncsc4c3)C(c3cc(C)c(F)c(-c4cc(-c5cc(NCc6cnc[nH]6)cnc5-c5ccc(F)c(C)c5)cc5scnc45)c3)CCCC2)[nH]1.
What is the InChIKey of 5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine?
The InChIKey is WJCCGAONIRIOLC-IGMDNUIDSA-N. The full InChI is InChI=1S/C51H45F2N9S2/c1-4-48-57-25-38(62-48)24-55-35-7-5-6-8-39(40(19-35)31-10-12-45-46(17-31)63-27-60-45)33-14-30(3)49(53)42(15-33)43-16-34(18-47-51(43)61-28-64-47)41-20-36(56-23-37-21-54-26-59-37)22-58-50(41)32-9-11-44(52)29(2)13-32/h9-22,25-28,39,56H,4-8,23-24H2,1-3H3,(H,54,59)(H,57,62)/b40-19?,55-35+.
What are the key properties of 5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine?
5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine has a molecular weight of 886.11 g/mol, XLogP of 13.20, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[2-(1,3-benzothiazol-6-yl)-4-[(2-ethyl-1H-imidazol-5-yl)methylimino]cyclooct-2-en-1-yl]-2-fluoro-3-methylphenyl]-1,3-benzothiazol-6-yl]-6-(4-fluoro-3-methylphenyl)-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine is sourced from PubChem (CID 123389591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).