6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole

C30H23FN2OS — CID 123464719

IUPAC6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole
SMILESCc1c(-c2ccc(F)c(COc3ccc4c(c3)CC3CC43)c2)ccc2nc(-c3ccncc3)sc12
InChIInChI=1S/C30H23FN2OS/c1-17-24(5-7-28-29(17)35-30(33-28)18-8-10-32-11-9-18)19-2-6-27(31)22(12-19)16-34-23-3-4-25-20(14-23)13-21-15-26(21)25/h2-12,14,21,26H,13,15-16H2,1H3
InChIKeyXNHGWLJFGHWBCM-UHFFFAOYSA-N
MW478.59 g/mol
LogP7.71
Rot. Bonds5

About 6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole

6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole (PubChem CID 123464719) has the molecular formula C30H23FN2OS and a molecular weight of 478.59 g/mol. Its IUPAC name is 6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole
PubChem CID123464719
Molecular FormulaC30H23FN2OS
Molecular Weight478.59 g/mol
Exact Mass478.15
IUPAC Name6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole
SMILESCc1c(-c2ccc(F)c(COc3ccc4c(c3)CC3CC43)c2)ccc2nc(-c3ccncc3)sc12
InChIInChI=1S/C30H23FN2OS/c1-17-24(5-7-28-29(17)35-30(33-28)18-8-10-32-11-9-18)19-2-6-27(31)22(12-19)16-34-23-3-4-25-20(14-23)13-21-15-26(21)25/h2-12,14,21,26H,13,15-16H2,1H3
InChIKeyXNHGWLJFGHWBCM-UHFFFAOYSA-N
XLogP7.71
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole?
The IUPAC name of 6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole (CID 123464719) is 6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole.
What is the SMILES notation for 6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole?
The canonical SMILES for 6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole is Cc1c(-c2ccc(F)c(COc3ccc4c(c3)CC3CC43)c2)ccc2nc(-c3ccncc3)sc12.
What is the InChIKey of 6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole?
The InChIKey is XNHGWLJFGHWBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN2OS/c1-17-24(5-7-28-29(17)35-30(33-28)18-8-10-32-11-9-18)19-2-6-27(31)22(12-19)16-34-23-3-4-25-20(14-23)13-21-15-26(21)25/h2-12,14,21,26H,13,15-16H2,1H3.
What are the key properties of 6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole?
6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole has a molecular weight of 478.59 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole is sourced from PubChem (CID 123464719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).