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2-methylpropyl,(2S,4S)-3-(4-methylbenzoyl)-2-propan-2-yl-1,3-thiazoli

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摘 要: 2-methylpropyl,(2S,4S)-3-(4-methylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate,Canonical SMILES: CC1=CC=C(C=C1)C(=O)N2C(CSC2C(C)C)C(=O)OCC(C)C,Isomeric SMILES: CC1=CC=C(C=C1)C(=O)N2[C@H](CS[C@H]2C(C)C)C(=O)OCC(C)C,InChI: InChI=1/C19H27NO3S/
[Synonyms]

[Structure]
 2-methylpropyl,(2S,4S)-3-(4-methylbenzoyl)-2-propan-2-yl-1,3-thiazoli

[ Properties Computed from Structure]
Molecular Weight349.48758 [g/mol]
Molecular FormulaC19H27NO3S
XLogP4.4
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count6
Exact Mass349.171164
MonoIsotopic Mass349.171164
Topological Polar Surface Area46.6
Heavy Atom Count24
Formal Charge0
Complexity444
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-methylpropyl
(2S,4S)-3-(4-methylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
Canonical SMILES: CC1=CC=C(C=C1)C(=O)N2C(CSC2C(C)C)C(=O)OCC(C)C
Isomeric SMILES: CC1=CC=C(C=C1)C(=O)N2[C@H](CS[C@H]2C(C)C)C(=O)OCC(C)C
InChI: InChI=1/C19H27NO3S/c1-12(2)10-23-19(22)16-11-24-18(13(3)4)20(16)17(21)
15-8-6-14(5)7-9-15/h6-9,12-13,16,18H,10-11H2,1-5H3/t16-,18+/m1/s1

 
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