2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole

C34H25FN2S — CID 166850042

IUPAC2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole
SMILESFc1ccc(-c2ccc(-c3ccc4cc(-c5ccc(C6NC7=CCCC=C7S6)cn5)ccc4c3)cc2)cc1
InChIInChI=1S/C34H25FN2S/c35-30-16-13-23(14-17-30)22-5-7-24(8-6-22)25-9-10-27-20-28(12-11-26(27)19-25)31-18-15-29(21-36-31)34-37-32-3-1-2-4-33(32)38-34/h3-21,34,37H,1-2H2
InChIKeyNRLYJFXGCXBYHS-UHFFFAOYSA-N
MW512.65 g/mol
LogP9.27
Rot. Bonds4

About 2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole

2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole (PubChem CID 166850042) has the molecular formula C34H25FN2S and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole
PubChem CID166850042
Molecular FormulaC34H25FN2S
Molecular Weight512.65 g/mol
Exact Mass512.17
IUPAC Name2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole
SMILESFc1ccc(-c2ccc(-c3ccc4cc(-c5ccc(C6NC7=CCCC=C7S6)cn5)ccc4c3)cc2)cc1
InChIInChI=1S/C34H25FN2S/c35-30-16-13-23(14-17-30)22-5-7-24(8-6-22)25-9-10-27-20-28(12-11-26(27)19-25)31-18-15-29(21-36-31)34-37-32-3-1-2-4-33(32)38-34/h3-21,34,37H,1-2H2
InChIKeyNRLYJFXGCXBYHS-UHFFFAOYSA-N
XLogP9.27
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole (CID 166850042) is 2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole is Fc1ccc(-c2ccc(-c3ccc4cc(-c5ccc(C6NC7=CCCC=C7S6)cn5)ccc4c3)cc2)cc1.
What is the InChIKey of 2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole?
The InChIKey is NRLYJFXGCXBYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FN2S/c35-30-16-13-23(14-17-30)22-5-7-24(8-6-22)25-9-10-27-20-28(12-11-26(27)19-25)31-18-15-29(21-36-31)34-37-32-3-1-2-4-33(32)38-34/h3-21,34,37H,1-2H2.
What are the key properties of 2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole?
2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole has a molecular weight of 512.65 g/mol, XLogP of 9.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]-3-pyridinyl]-2,3,5,6-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 166850042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).