[(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C23H28N2O5S2 — CID 121324450

IUPAC[(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(C)(C)C(=O)/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1nc2ccccc2s1
InChIInChI=1S/C23H28N2O5S2/c1-21(2,3)19(27)18(20-24-15-8-6-7-9-16(15)31-20)25-30-32(28,29)13-23-11-10-14(12-17(23)26)22(23,4)5/h6-9,14H,10-13H2,1-5H3/b25-18+
InChIKeyDDYSDKXPBQMNOT-XIEYBQDHSA-N
MW476.62 g/mol
LogP4.36
Rot. Bonds6

About [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 121324450) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID121324450
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
IUPAC Name[(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(C)(C)C(=O)/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1nc2ccccc2s1
InChIInChI=1S/C23H28N2O5S2/c1-21(2,3)19(27)18(20-24-15-8-6-7-9-16(15)31-20)25-30-32(28,29)13-23-11-10-14(12-17(23)26)22(23,4)5/h6-9,14H,10-13H2,1-5H3/b25-18+
InChIKeyDDYSDKXPBQMNOT-XIEYBQDHSA-N
XLogP4.36
TPSA102.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 121324450) is [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC(C)(C)C(=O)/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1nc2ccccc2s1.
What is the InChIKey of [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is DDYSDKXPBQMNOT-XIEYBQDHSA-N. The full InChI is InChI=1S/C23H28N2O5S2/c1-21(2,3)19(27)18(20-24-15-8-6-7-9-16(15)31-20)25-30-32(28,29)13-23-11-10-14(12-17(23)26)22(23,4)5/h6-9,14H,10-13H2,1-5H3/b25-18+.
What are the key properties of [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 476.62 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 121324450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).