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Chemical ID: 5556785

COc1cc(ccc1OCc2cccc(c2)C(=O)O)C=C3C(=O)N(C(=Nc4ccccc4)S3)c5ccccc5

Chemical ID:

5556785

Name [?]:

3-[[2-methoxy-4-[(4-oxo-3-phenyl-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

SMILES [?]:

COc1cc(ccc1OCc2cccc(c2)C(=O)O)C=C3C(=O)N(C(=Nc4ccccc4)S3)c5ccccc5

InChi [?]:

InChI=1/C31H24N2O5S/c1-37-27-18-21(15-16-26(27)38-20-22-9-8-10-23(17-22)30(35)36)19-28-29(34)33(25-13-6-3-7-14-25)31(39-28)32-24-11-4-2-5-12-24/h2-19H,20H2,1H3,(H,35,36)

InChi Info:

AuxInfo=1/1/N:1,30,37,29,31,36,38,13,12,14,28,32,35,39,6,7,16,4,20,10,5,11,15,27,34,8,3,21,22,17,25,26,24,23,18,19,2,9,33/E:(4,5)(6,7)(11,12)(13,14)(35,36)/rA:39nCOCCCCCCOCCCCCCCCOOCCCONCNCCCCCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;d17;s17;s5;w20;s21;d22;s22;s24;w25;s26;s27;d28;s29;d30;d27s31;s21s25;s24;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₂₄N₂O₅S
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6467
Area:	734.303
Solvation:	-6.71085
Coulombic:	-68.8641

Bond Count [?]

All:	43
Single:	27
Double:	16
Rotors:	8
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	536.599
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.69
LogP (Chemaxon):	7.07

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value