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Chemical ID: 5539413

COC(=O)c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)OCC(=O)O)S2)C4CCCCC4

Chemical ID:

5539413

Name [?]:

2-[4-[[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

SMILES [?]:

COC(=O)c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)OCC(=O)O)S2)C4CCCCC4

InChi [?]:

InChI=1/C26H26N2O6S/c1-33-25(32)18-9-11-19(12-10-18)27-26-28(20-5-3-2-4-6-20)24(31)22(35-26)15-17-7-13-21(14-8-17)34-16-23(29)30/h7-15,20H,2-6,16H2,1H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,33,32,34,31,35,19,23,6,10,7,9,20,22,17,25,18,5,8,30,21,16,26,14,3,12,11,13,27,28,15,4,2,24,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(29,30)/rA:35nCOCOCCCCCCNCNCOCCCCCCCCOCCOOSCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;d26;s26;s12s16;s13;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₂O₆S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9263
Area:	697.498
Solvation:	-5.51116
Coulombic:	-79.0444

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	8
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	494.561
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.3
LogP (Chemaxon):	4.85

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value