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Chemical ID: 5557215

COc1cc(ccc1OCc2cccc(c2)C(=O)O)C=C3C(=O)NC(=Nc4ccccc4)S3

Chemical ID:

5557215

Name [?]:

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

SMILES [?]:

COc1cc(ccc1OCc2cccc(c2)C(=O)O)C=C3C(=O)NC(=Nc4ccccc4)S3

InChi [?]:

InChI=1/C25H20N2O5S/c1-31-21-13-16(10-11-20(21)32-15-17-6-5-7-18(12-17)24(29)30)14-22-23(28)27-25(33-22)26-19-8-3-2-4-9-19/h2-14H,15H2,1H3,(H,29,30)(H,26,27,28)

InChi Info:

AuxInfo=1/1/N:1,30,29,31,13,12,14,28,32,6,7,16,4,20,10,5,11,15,27,8,3,21,22,17,25,26,24,23,18,19,2,9,33/E:(3,4)(8,9)(29,30)/rA:33nCOCCCCCCOCCCCCCCCOOCCCONCNCCCCCCS/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀N₂O₅S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2707
Area:	708.376
Solvation:	-6.43875
Coulombic:	-71.8252

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	7
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	460.503
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.98
LogP (Chemaxon):	4.66

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

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Chemical Mix	Source	External ID	Descriptor	Value