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Chemical ID: 5319559

Cc1cccc(c1C)NC2=NC(=O)C(=Cc3ccc(c(c3)OC)OCC(=O)O)S2

Chemical ID:

5319559

Name [?]:

2-[4-[[2-(2,3-dimethylphenyl)amino-4-oxo-thiazol-5-ylidene]methyl]-2-methoxy-phenoxy]acetic acid

SMILES [?]:

Cc1cccc(c1C)NC2=NC(=O)C(=Cc3ccc(c(c3)OC)OCC(=O)O)S2

InChi [?]:

InChI=1/C21H20N2O5S/c1-12-5-4-6-15(13(12)2)22-21-23-20(26)18(29-21)10-14-7-8-16(17(9-14)27-3)28-11-19(24)25/h4-10H,11H2,1-3H3,(H,24,25)(H,22,23,26)

InChi Info:

AuxInfo=1/1/N:1,8,23,4,3,5,17,18,21,15,25,2,7,16,6,19,20,14,26,12,10,9,11,27,28,13,22,24,29/E:(24,25)/rA:29nCCCCCCCCNCNCOCCCCCCCCOCOCCOOS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s25;d26;s26;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₂O₅S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	9.09983
Area:	636.448
Solvation:	-6.81136
Coulombic:	-69.3552

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	412.46
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.96
LogP (Chemaxon):	4.17

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