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Chemical ID: 4524669

COc1cc(ccc1OCC(=O)O)C=C2C(=O)N(C(=Nc3ccccc3)S2)c4ccccc4

Chemical ID:

4524669

Name [?]:

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

SMILES [?]:

COc1cc(ccc1OCC(=O)O)C=C2C(=O)N(C(=Nc3ccccc3)S2)c4ccccc4

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,24,31,23,25,30,32,22,26,29,33,6,7,4,14,10,5,21,28,8,3,15,11,16,19,20,18,12,13,17,2,9,27/E:(4,5)(6,7)(8,9)(10,11)(28,29)/rA:33nCOCCCCCCOCCOOCCCONCNCCCCCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s5;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s15s19;s18;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.94864
Area:	637.359
Solvation:	-6.98533
Coulombic:	-66.2074

Bond Count [?]

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

Chemical Properties

Molecular Weight:	460.503
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.74
LogP (Chemaxon):	5.32

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