methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate

C19H23NO6S — CID 25011448

IUPACmethyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(C1CCCC1)[C@H]2CC(=O)OC
InChIInChI=1S/C19H23NO6S/c1-25-18(21)10-8-13-7-9-15-16(12-19(22)26-2)20(14-5-3-4-6-14)27(23,24)17(15)11-13/h7-11,14,16H,3-6,12H2,1-2H3/b10-8+/t16-/m0/s1
InChIKeyGQALFKIFDGJACE-DZZUKKPASA-N
MW393.46 g/mol
LogP2.42
Rot. Bonds5

About methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate

methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate (PubChem CID 25011448) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate
PubChem CID25011448
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Namemethyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(C1CCCC1)[C@H]2CC(=O)OC
InChIInChI=1S/C19H23NO6S/c1-25-18(21)10-8-13-7-9-15-16(12-19(22)26-2)20(14-5-3-4-6-14)27(23,24)17(15)11-13/h7-11,14,16H,3-6,12H2,1-2H3/b10-8+/t16-/m0/s1
InChIKeyGQALFKIFDGJACE-DZZUKKPASA-N
XLogP2.42
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747443
ethyl 2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747446
ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747553
2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747569
methyl (E)-3-[2-[[(3S)-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]phenyl]prop-2-enoate
CID 42628467
Ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359096
Ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359105
Ethyl 1-(benzenesulfonyl)-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359115
Ethyl 2-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359121
Ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359176
(E)-3-[(3S)-3-(carboxymethyl)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoic acid
CID 25011454
ethyl (2S,5S)-5-tert-butyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 6610029

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate (CID 25011448) is methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(C1CCCC1)[C@H]2CC(=O)OC.
What is the InChIKey of methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate?
The InChIKey is GQALFKIFDGJACE-DZZUKKPASA-N. The full InChI is InChI=1S/C19H23NO6S/c1-25-18(21)10-8-13-7-9-15-16(12-19(22)26-2)20(14-5-3-4-6-14)27(23,24)17(15)11-13/h7-11,14,16H,3-6,12H2,1-2H3/b10-8+/t16-/m0/s1.
What are the key properties of methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate?
methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate has a molecular weight of 393.46 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate is sourced from PubChem (CID 25011448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).