bis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine

C55H30Cl3F3N8S2 — CID 159240928

IUPACbis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine
SMILESFc1ccc(Cl)cc1-c1ncccc1-c1ccc2ncsc2c1.Fc1ccc(Cl)cc1-c1ncccc1-c1ccc2ncsc2c1.[C-]#[N+]c1cnc2ccc(-c3cccnc3-c3cc(Cl)ccc3F)cn12
InChIInChI=1S/C19H10ClFN4.2C18H10ClFN2S/c1-22-18-10-24-17-7-4-12(11-25(17)18)14-3-2-8-23-19(14)15-9-13(20)5-6-16(15)21;2*19-12-4-5-15(20)14(9-12)18-13(2-1-7-21-18)11-3-6-16-17(8-11)23-10-22-16/h2-11H;2*1-10H
InChIKeyKUBWCHPPHSMSAQ-UHFFFAOYSA-N
MW1030.39 g/mol
LogP17.04
Rot. Bonds6

About bis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine

bis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine (PubChem CID 159240928) has the molecular formula C55H30Cl3F3N8S2 and a molecular weight of 1030.39 g/mol. Its IUPAC name is bis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine.

Molecular Properties

Compound Namebis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine
PubChem CID159240928
Molecular FormulaC55H30Cl3F3N8S2
Molecular Weight1030.39 g/mol
Exact Mass1028.11
IUPAC Namebis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine
SMILESFc1ccc(Cl)cc1-c1ncccc1-c1ccc2ncsc2c1.Fc1ccc(Cl)cc1-c1ncccc1-c1ccc2ncsc2c1.[C-]#[N+]c1cnc2ccc(-c3cccnc3-c3cc(Cl)ccc3F)cn12
InChIInChI=1S/C19H10ClFN4.2C18H10ClFN2S/c1-22-18-10-24-17-7-4-12(11-25(17)18)14-3-2-8-23-19(14)15-9-13(20)5-6-16(15)21;2*19-12-4-5-15(20)14(9-12)18-13(2-1-7-21-18)11-3-6-16-17(8-11)23-10-22-16/h2-11H;2*1-10H
InChIKeyKUBWCHPPHSMSAQ-UHFFFAOYSA-N
XLogP17.04
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.39
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine?
The IUPAC name of bis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine (CID 159240928) is bis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine.
What is the SMILES notation for bis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine?
The canonical SMILES for bis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine is Fc1ccc(Cl)cc1-c1ncccc1-c1ccc2ncsc2c1.Fc1ccc(Cl)cc1-c1ncccc1-c1ccc2ncsc2c1.[C-]#[N+]c1cnc2ccc(-c3cccnc3-c3cc(Cl)ccc3F)cn12.
What is the InChIKey of bis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine?
The InChIKey is KUBWCHPPHSMSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClFN4.2C18H10ClFN2S/c1-22-18-10-24-17-7-4-12(11-25(17)18)14-3-2-8-23-19(14)15-9-13(20)5-6-16(15)21;2*19-12-4-5-15(20)14(9-12)18-13(2-1-7-21-18)11-3-6-16-17(8-11)23-10-22-16/h2-11H;2*1-10H.
What are the key properties of bis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine?
bis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine has a molecular weight of 1030.39 g/mol, XLogP of 17.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole);6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine is sourced from PubChem (CID 159240928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).