2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole

C18H19NOS — CID 100978436

IUPAC2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole
SMILESc1ccc2sc(C34C[C@@H]5CC(C[C@@H](C5)C3)C43CO3)nc2c1
InChIInChI=1S/C18H19NOS/c1-2-4-15-14(3-1)19-16(21-15)17-8-11-5-12(9-17)7-13(6-11)18(17)10-20-18/h1-4,11-13H,5-10H2/t11-,12+,13?,17?,18?
InChIKeyXWNFTVKVYOFTBF-HNHPRNNJSA-N
MW297.42 g/mol
LogP4.14
Rot. Bonds1

About 2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole

2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole (PubChem CID 100978436) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole
PubChem CID100978436
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole
SMILESc1ccc2sc(C34C[C@@H]5CC(C[C@@H](C5)C3)C43CO3)nc2c1
InChIInChI=1S/C18H19NOS/c1-2-4-15-14(3-1)19-16(21-15)17-8-11-5-12(9-17)7-13(6-11)18(17)10-20-18/h1-4,11-13H,5-10H2/t11-,12+,13?,17?,18?
InChIKeyXWNFTVKVYOFTBF-HNHPRNNJSA-N
XLogP4.14
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole (CID 100978436) is 2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole is c1ccc2sc(C34C[C@@H]5CC(C[C@@H](C5)C3)C43CO3)nc2c1.
What is the InChIKey of 2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole?
The InChIKey is XWNFTVKVYOFTBF-HNHPRNNJSA-N. The full InChI is InChI=1S/C18H19NOS/c1-2-4-15-14(3-1)19-16(21-15)17-8-11-5-12(9-17)7-13(6-11)18(17)10-20-18/h1-4,11-13H,5-10H2/t11-,12+,13?,17?,18?.
What are the key properties of 2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole?
2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole has a molecular weight of 297.42 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 100978436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).