bis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate

C31H46N2O5S3 — CID 159418875

IUPACbis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate
SMILESCC(C)[C@]1(C)SC(CC2CC3C=CC2C3)=NC1=O.CC(C)[C@]1(C)SC(CC2CC3C=CC2C3)=NC1=O.CS(=O)(=O)[O-].[H+]
InChIInChI=1S/2C15H21NOS.CH4O3S/c2*1-9(2)15(3)14(17)16-13(18-15)8-12-7-10-4-5-11(12)6-10;1-5(2,3)4/h2*4-5,9-12H,6-8H2,1-3H3;1H3,(H,2,3,4)/t2*10?,11?,12?,15-;/m00./s1
InChIKeyYBQRKQNDZQPVTL-BYEYAPFPSA-N
MW622.92 g/mol
LogP6.62
Rot. Bonds6

About bis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate

bis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate (PubChem CID 159418875) has the molecular formula C31H46N2O5S3 and a molecular weight of 622.92 g/mol. Its IUPAC name is bis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate.

Molecular Properties

Compound Namebis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate
PubChem CID159418875
Molecular FormulaC31H46N2O5S3
Molecular Weight622.92 g/mol
Exact Mass622.26
IUPAC Namebis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate
SMILESCC(C)[C@]1(C)SC(CC2CC3C=CC2C3)=NC1=O.CC(C)[C@]1(C)SC(CC2CC3C=CC2C3)=NC1=O.CS(=O)(=O)[O-].[H+]
InChIInChI=1S/2C15H21NOS.CH4O3S/c2*1-9(2)15(3)14(17)16-13(18-15)8-12-7-10-4-5-11(12)6-10;1-5(2,3)4/h2*4-5,9-12H,6-8H2,1-3H3;1H3,(H,2,3,4)/t2*10?,11?,12?,15-;/m00./s1
InChIKeyYBQRKQNDZQPVTL-BYEYAPFPSA-N
XLogP6.62
TPSA116.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.92
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-bicyclo[2.2.1]hept-5-enylimino)-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 136601977
5-(2-methylpropyl)bicyclo[2.2.1]hept-2-ene
CID 21079931
N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]methanesulfonamide
CID 70802209
2-bicyclo[2.2.1]hept-5-enylmethanesulfonyl chloride
CID 131082366
[3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate
CID 89348285
(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
CID 96570682
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline
CID 43782392
(5S)-2-[2-(1-fluorocyclohexyl)ethyl]-5-methyl-5-propan-2-yl-1,3-thiazol-4-one
CID 58048111
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide
CID 98166249
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
CID 7221368
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
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CID 100919043

Frequently Asked Questions

What is the IUPAC name of bis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate?
The IUPAC name of bis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate (CID 159418875) is bis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate.
What is the SMILES notation for bis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate?
The canonical SMILES for bis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate is CC(C)[C@]1(C)SC(CC2CC3C=CC2C3)=NC1=O.CC(C)[C@]1(C)SC(CC2CC3C=CC2C3)=NC1=O.CS(=O)(=O)[O-].[H+].
What is the InChIKey of bis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate?
The InChIKey is YBQRKQNDZQPVTL-BYEYAPFPSA-N. The full InChI is InChI=1S/2C15H21NOS.CH4O3S/c2*1-9(2)15(3)14(17)16-13(18-15)8-12-7-10-4-5-11(12)6-10;1-5(2,3)4/h2*4-5,9-12H,6-8H2,1-3H3;1H3,(H,2,3,4)/t2*10?,11?,12?,15-;/m00./s1.
What are the key properties of bis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate?
bis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate has a molecular weight of 622.92 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((5S)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methyl-5-propan-2-yl-1,3-thiazol-4-one);hydron;methanesulfonate is sourced from PubChem (CID 159418875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).