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Chemical ID: 6616764

CN1C(=O)C(=Cc2ccccc2OCC(=O)O)SC1=Nc3ccc(cc3)C(=O)OC

Chemical ID:

6616764

Name [?]:

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

SMILES [?]:

CN1C(=O)C(=Cc2ccccc2OCC(=O)O)SC1=Nc3ccc(cc3)C(=O)OC

InChi [?]:

InChI=1/C21H18N2O6S/c1-23-19(26)17(11-14-5-3-4-6-16(14)29-12-18(24)25)30-21(23)22-15-9-7-13(8-10-15)20(27)28-2/h3-11H,12H2,1-2H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,30,9,10,8,11,23,25,22,26,6,14,24,7,21,12,5,15,3,27,19,20,2,16,17,4,28,29,13,18/E:(7,8)(9,10)(24,25)/rA:30nCNCOCCCCCCCCOCCOOSCNCCCCCCCOOC/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;d15;s15;s5;s2s18;w19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈N₂O₆S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5922
Area:	639.372
Solvation:	-5.3921
Coulombic:	-78.3389

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	7
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	426.444
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.47
LogP (Chemaxon):	3.15

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value