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Chemical ID: 7183381

CCOc1cc(cc(c1OCC(=O)[O-])Cl)C=C2C(=O)NC(=Nc3ccc(cc3)Cl)S2

Chemical ID:

7183381

Name [?]:

2-[2-chloro-4-[[2-(4-chlorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]-6-ethoxy-phenoxy]acetate

SMILES [?]:

CCOc1cc(cc(c1OCC(=O)[O-])Cl)C=C2C(=O)NC(=Nc3ccc(cc3)Cl)S2

InChi [?]:

InChI=1/C20H16Cl2N2O5S/c1-2-28-15-8-11(7-14(22)18(15)29-10-17(25)26)9-16-19(27)24-20(30-16)23-13-5-3-12(21)4-6-13/h3-9H,2,10H2,1H3,(H,25,26)(H,23,24,27)/p-1

InChi Info:

AuxInfo=1/1/N:1,2,25,27,24,28,7,5,16,11,6,26,23,8,4,17,12,9,18,21,29,15,22,20,13,14,19,3,10,30/E:(3,4)(5,6)(25,26)/rA:30nCCOCCCCCCOCCOO-ClCCCONCNCCCCCCClS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s8;s6;w16;s17;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s26;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₅Cl₂N₂O₅S-
All Atoms:	45
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	-33.0078
Area:	677.45
Solvation:	-49.9441
Coulombic:	-41.8615

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	7
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	466.315
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.22
LogP (Chemaxon):	4.01

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value