N-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C17H20N2O7S — CID 7600861

IUPACN-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCO[C@H]1C=C[C@](CNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)(OC)O1
InChIInChI=1S/C17H20N2O7S/c1-24-15-7-9-17(25-2,26-15)11-18-14(20)8-10-19-16(21)12-5-3-4-6-13(12)27(19,22)23/h3-7,9,15H,8,10-11H2,1-2H3,(H,18,20)/t15-,17+/m1/s1
InChIKeySRRUHJHYMNCLTH-WBVHZDCISA-N
MW396.42 g/mol
LogP0.24
Rot. Bonds7

About N-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 7600861) has the molecular formula C17H20N2O7S and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID7600861
Molecular FormulaC17H20N2O7S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC NameN-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCO[C@H]1C=C[C@](CNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)(OC)O1
InChIInChI=1S/C17H20N2O7S/c1-24-15-7-9-17(25-2,26-15)11-18-14(20)8-10-19-16(21)12-5-3-4-6-13(12)27(19,22)23/h3-7,9,15H,8,10-11H2,1-2H3,(H,18,20)/t15-,17+/m1/s1
InChIKeySRRUHJHYMNCLTH-WBVHZDCISA-N
XLogP0.24
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-oxo-1-pyridinyl)propyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 119072889
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 31592558
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 92626763
tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 115597534
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 133230741
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 71296828
N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3153885
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 133220228
2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600736

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 7600861) is N-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is CO[C@H]1C=C[C@](CNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)(OC)O1.
What is the InChIKey of N-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is SRRUHJHYMNCLTH-WBVHZDCISA-N. The full InChI is InChI=1S/C17H20N2O7S/c1-24-15-7-9-17(25-2,26-15)11-18-14(20)8-10-19-16(21)12-5-3-4-6-13(12)27(19,22)23/h3-7,9,15H,8,10-11H2,1-2H3,(H,18,20)/t15-,17+/m1/s1.
What are the key properties of N-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 396.42 g/mol, XLogP of 0.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,5S)-2,5-dimethoxy-2H-furan-5-yl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 7600861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).