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Chemical ID: 4631246

CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OCC(=O)O)S2

Chemical ID:

4631246

Name [?]:

2-[4-[[2-(4-ethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetic acid

SMILES [?]:

CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OCC(=O)O)S2

InChi [?]:

InChI=1/C21H20N2O5S/c1-3-13-4-7-15(8-5-13)22-21-23-20(26)18(29-21)11-14-6-9-16(17(10-14)27-2)28-12-19(24)25/h4-11H,3,12H2,1-2H3,(H,24,25)(H,22,23,26)

InChi Info:

AuxInfo=1/1/N:1,23,2,4,8,17,5,7,18,21,15,25,3,16,6,19,20,14,26,12,10,9,11,27,28,13,22,24,29/E:(4,5)(7,8)(24,25)/rA:29nCCCCCCCCNCNCOCCCCCCCCOCOCCOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s25;d26;s26;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₂O₅S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	9.39499
Area:	646.09
Solvation:	-6.75726
Coulombic:	-69.3088

Bond Count [?]

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

Chemical Properties

Molecular Weight:	412.46
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.94
LogP (Chemaxon):	2.57

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