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

C31H25FN2OS — CID 129222566

IUPAC6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole
SMILESCc1c(-c2ccc(F)c(COc3ccc4c(c3)C[C@H]3[C@H](C)[C@@H]43)c2)ccc2nc(-c3ccncc3)sc12
InChIInChI=1S/C31H25FN2OS/c1-17-26-15-21-14-23(4-5-25(21)29(17)26)35-16-22-13-20(3-7-27(22)32)24-6-8-28-30(18(24)2)36-31(34-28)19-9-11-33-12-10-19/h3-14,17,26,29H,15-16H2,1-2H3/t17-,26-,29-/m0/s1
InChIKeyNXNCTXXKIQOQCL-WSXTTZOWSA-N
MW492.62 g/mol
LogP7.96
Rot. Bonds5

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

6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole (PubChem CID 129222566) has the molecular formula C31H25FN2OS and a molecular weight of 492.62 g/mol. Its IUPAC name is 6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole
PubChem CID129222566
Molecular FormulaC31H25FN2OS
Molecular Weight492.62 g/mol
Exact Mass492.17
IUPAC Name6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole
SMILESCc1c(-c2ccc(F)c(COc3ccc4c(c3)C[C@H]3[C@H](C)[C@@H]43)c2)ccc2nc(-c3ccncc3)sc12
InChIInChI=1S/C31H25FN2OS/c1-17-26-15-21-14-23(4-5-25(21)29(17)26)35-16-22-13-20(3-7-27(22)32)24-6-8-28-30(18(24)2)36-31(34-28)19-9-11-33-12-10-19/h3-14,17,26,29H,15-16H2,1-2H3/t17-,26-,29-/m0/s1
InChIKeyNXNCTXXKIQOQCL-WSXTTZOWSA-N
XLogP7.96
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole?
The IUPAC name of 6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole (CID 129222566) is 6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole.
What is the SMILES notation for 6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole?
The canonical SMILES for 6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole is Cc1c(-c2ccc(F)c(COc3ccc4c(c3)C[C@H]3[C@H](C)[C@@H]43)c2)ccc2nc(-c3ccncc3)sc12.
What is the InChIKey of 6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole?
The InChIKey is NXNCTXXKIQOQCL-WSXTTZOWSA-N. The full InChI is InChI=1S/C31H25FN2OS/c1-17-26-15-21-14-23(4-5-25(21)29(17)26)35-16-22-13-20(3-7-27(22)32)24-6-8-28-30(18(24)2)36-31(34-28)19-9-11-33-12-10-19/h3-14,17,26,29H,15-16H2,1-2H3/t17-,26-,29-/m0/s1.
What are the key properties of 6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole?
6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole has a molecular weight of 492.62 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole is sourced from PubChem (CID 129222566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).