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Chemical ID: 7143284

COc1cc(cc(c1OC)OC)C=C2C(=O)N=C(S2)Nc3ccccc3C(=O)O

Chemical ID:

7143284

Name [?]:

2-[4-oxo-5-[(3,4,5-trimethoxyphenyl)methylene]thiazol-2-yl]aminobenzoic acid

SMILES [?]:

COc1cc(cc(c1OC)OC)C=C2C(=O)N=C(S2)Nc3ccccc3C(=O)O

InChi [?]:

InChI=1/C20H18N2O6S/c1-26-14-8-11(9-15(27-2)17(14)28-3)10-16-18(23)22-20(29-16)21-13-7-5-4-6-12(13)19(24)25/h4-10H,1-3H3,(H,24,25)(H,21,22,23)

InChi Info:

AuxInfo=1/1/N:1,12,10,24,23,25,22,4,6,13,5,26,21,3,7,14,8,15,27,18,20,17,16,28,29,2,11,9,19/E:(1,2)(8,9)(14,15)(24,25)(26,27)/rA:29nCOCCCCCCOCOCCCCONCSNCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;d17;s14s18;s18;s20;s21;d22;s23;d24;d21s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈N₂O₆S
All Atoms:	47
Heavy Atoms:	29
Chiral Atoms:	None

ZAP Information [?]

Total:	8.29652
Area:	610.474
Solvation:	-6.96534
Coulombic:	-78.1123

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.96
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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