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

C22H26N2O5S2 — CID 121324436

IUPAC[(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7-methyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(C)(C)C(=O)/C(=N\OS(=O)(=O)CC1(C)C2CCC1C(=O)C2)c1nc2ccccc2s1
InChIInChI=1S/C22H26N2O5S2/c1-21(2,3)19(26)18(20-23-15-7-5-6-8-17(15)30-20)24-29-31(27,28)12-22(4)13-9-10-14(22)16(25)11-13/h5-8,13-14H,9-12H2,1-4H3/b24-18+
InChIKeyNZLCNYWVQQPKIT-HKOYGPOVSA-N
MW462.59 g/mol
LogP3.97
Rot. Bonds6

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

[(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7-methyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 121324436) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7-methyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7-methyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID121324436
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC Name[(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7-methyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(C)(C)C(=O)/C(=N\OS(=O)(=O)CC1(C)C2CCC1C(=O)C2)c1nc2ccccc2s1
InChIInChI=1S/C22H26N2O5S2/c1-21(2,3)19(26)18(20-23-15-7-5-6-8-17(15)30-20)24-29-31(27,28)12-22(4)13-9-10-14(22)16(25)11-13/h5-8,13-14H,9-12H2,1-4H3/b24-18+
InChIKeyNZLCNYWVQQPKIT-HKOYGPOVSA-N
XLogP3.97
TPSA102.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.97
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 121324453
[(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate
CID 118099513
1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
CID 135463874
1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one
CID 126704371
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68716652
(3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one
CID 170307610
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671
(4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate
CID 126196930
[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone
CID 97354966

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7-methyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7-methyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 121324436) is [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7-methyl-2-oxo-7-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-methyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7-methyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonate is CC(C)(C)C(=O)/C(=N\OS(=O)(=O)CC1(C)C2CCC1C(=O)C2)c1nc2ccccc2s1.
What is the InChIKey of [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7-methyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is NZLCNYWVQQPKIT-HKOYGPOVSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c1-21(2,3)19(26)18(20-23-15-7-5-6-8-17(15)30-20)24-29-31(27,28)12-22(4)13-9-10-14(22)16(25)11-13/h5-8,13-14H,9-12H2,1-4H3/b24-18+.
What are the key properties of [(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7-methyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonate?
[(E)-[1-(1,3-benzothiazol-2-yl)-3,3-dimethyl-2-oxobutylidene]amino] (7-methyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 462.59 g/mol, XLogP of 3.97, 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-methyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 121324436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).