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2-[2-ethoxy-6-iodo-4-[(Z)-[4-oxo-2-(phenylamino)-1,,3-thiazol-5-ylide

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摘 要: 2-[2-ethoxy-6-iodo-4-[(Z)-[4-oxo-2-(phenylamino)-1,,3-thiazol-5-ylidene]methyl]phenoxy]acetate,Canonical SMILES: CCOC1=C(C(=CC(=C1)C=C2C(=O)N=C(S2)NC3=CC=CC=C3)I)OCC(=O)[O-],Isomeric SMILES: CCOC1=C(C(=CC(=C1)\C=C/2\C(=O)N=C(S2)NC3=CC=CC=C3)I)OCC(=O
[Synonyms]

[Structure]
 2-[2-ethoxy-6-iodo-4-[(Z)-[4-oxo-2-(phenylamino)-1,,3-thiazol-5-ylide

[ Properties Computed from Structure]
Molecular Weight523.32091 [g/mol]
Molecular FormulaC20H16IN2O5S-
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count3
Exact Mass522.98246
MonoIsotopic Mass522.98246
Topological Polar Surface Area100
Heavy Atom Count29
Formal Charge-1
Complexity660
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[2-ethoxy-6-iodo-4-[(Z)-[4-oxo-2-(phenylamino)-1,
3-thiazol-5-ylidene]methyl]phenoxy]acetate
Canonical SMILES: CCOC1=C(C(=CC(=C1)C=C2C(=O)N=C(S2)NC3=CC=CC=C3)I)OCC(=O)[O-]
Isomeric SMILES: CCOC1=C(C(=CC(=C1)\C=C/2\C(=O)N=C(S2)NC3=CC=CC=C3)I)OCC(=O)[O-]
InChI: InChI=1/C20H17IN2O5S/c1-2-27-15-9-12(8-14(21)18(15)28-11-17(24)25)10-16-
19(26)23-20(29-16)22-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,24,25)(H,22,
23,26)/p-1/b16-10-/fC20H16IN2O5S/h22H/q-1

 
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