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Chemical ID: 5560664

CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OCc4cccc(c4)C(=O)O)S2

Chemical ID:

5560664

Name [?]:

3-[[4-[[2-(4-ethoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

SMILES [?]:

CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OCc4cccc(c4)C(=O)O)S2

InChi [?]:

InChI=1/C26H22N2O5S/c1-2-32-21-12-8-20(9-13-21)27-26-28-24(29)23(34-26)15-17-6-10-22(11-7-17)33-16-18-4-3-5-19(14-18)25(30)31/h3-15H,2,16H2,1H3,(H,30,31)(H,27,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,27,26,28,18,22,6,8,19,21,5,9,30,16,24,17,25,29,7,4,20,15,13,31,11,10,12,14,32,33,3,23,34/E:(6,7)(8,9)(10,11)(12,13)(30,31)/rA:34nCCOCCCCCCNCNCOCCCCCCCCOCCCCCCCCOOS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;s24;s25;d26;s27;d28;d25s29;s29;d31;s31;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂N₂O₅S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7298
Area:	733.407
Solvation:	-5.60542
Coulombic:	-71.9143

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	8
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	474.529
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.67
LogP (Chemaxon):	4.76

Name Annotations

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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