6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole

C30H25FN2OS — CID 144863798

IUPAC6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole
SMILESCc1c(-c2ccc(F)c(COc3ccc4c(c3)CC(C)C4)c2)ccc2nc(-c3ccncc3)sc12
InChIInChI=1S/C30H25FN2OS/c1-18-13-21-3-5-25(16-23(21)14-18)34-17-24-15-22(4-7-27(24)31)26-6-8-28-29(19(26)2)35-30(33-28)20-9-11-32-12-10-20/h3-12,15-16,18H,13-14,17H2,1-2H3
InChIKeyPSCNJTWRNKSYBQ-UHFFFAOYSA-N
MW480.61 g/mol
LogP7.79
Rot. Bonds5

About 6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole

6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole (PubChem CID 144863798) has the molecular formula C30H25FN2OS and a molecular weight of 480.61 g/mol. Its IUPAC name is 6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole
PubChem CID144863798
Molecular FormulaC30H25FN2OS
Molecular Weight480.61 g/mol
Exact Mass480.17
IUPAC Name6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole
SMILESCc1c(-c2ccc(F)c(COc3ccc4c(c3)CC(C)C4)c2)ccc2nc(-c3ccncc3)sc12
InChIInChI=1S/C30H25FN2OS/c1-18-13-21-3-5-25(16-23(21)14-18)34-17-24-15-22(4-7-27(24)31)26-6-8-28-29(19(26)2)35-30(33-28)20-9-11-32-12-10-20/h3-12,15-16,18H,13-14,17H2,1-2H3
InChIKeyPSCNJTWRNKSYBQ-UHFFFAOYSA-N
XLogP7.79
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole?
The IUPAC name of 6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole (CID 144863798) is 6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole.
What is the SMILES notation for 6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole?
The canonical SMILES for 6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole is Cc1c(-c2ccc(F)c(COc3ccc4c(c3)CC(C)C4)c2)ccc2nc(-c3ccncc3)sc12.
What is the InChIKey of 6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole?
The InChIKey is PSCNJTWRNKSYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2OS/c1-18-13-21-3-5-25(16-23(21)14-18)34-17-24-15-22(4-7-27(24)31)26-6-8-28-29(19(26)2)35-30(33-28)20-9-11-32-12-10-20/h3-12,15-16,18H,13-14,17H2,1-2H3.
What are the key properties of 6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole?
6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole has a molecular weight of 480.61 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole is sourced from PubChem (CID 144863798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).