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Chemical ID: 7209916

COc1cc(ccc1OCCO)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)[O-])S2

Chemical ID:

7209916

Name [?]:

4-[5-[[4-(2-hydroxyethoxy)-3-methoxy-phenyl]methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate

SMILES [?]:

COc1cc(ccc1OCCO)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)[O-])S2

InChi [?]:

InChI=1/C20H18N2O6S/c1-27-16-10-12(2-7-15(16)28-9-8-23)11-17-18(24)22-20(29-17)21-14-5-3-13(4-6-14)19(25)26/h2-7,10-11,23H,8-9H2,1H3,(H,25,26)(H,21,22,24)/p-1

InChi Info:

AuxInfo=1/1/N:1,6,22,24,21,25,7,11,10,4,13,5,23,20,8,3,14,15,26,18,19,17,12,16,27,28,2,9,29/E:(3,4)(5,6)(25,26)/rA:29nCOCCCCCCOCCOCCCONCNCCCCCCCOO-S/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s5;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇N₂O₆S-
All Atoms:	46
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	-32.0448
Area:	631.527
Solvation:	-47.8329
Coulombic:	-59.6539

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	7
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	413.425
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	1.08
LogP (Chemaxon):	2.78

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

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

Chemical Mix	Source	External ID	Descriptor	Value