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Chemical ID: 7143308

Cc1ccc(cc1NC2=NC(=O)C(=Cc3ccc(cc3)OCC=C)S2)C(=O)O

Chemical ID:

7143308

Name [?]:

3-[5-[(4-allyloxyphenyl)methylene]-4-oxo-thiazol-2-yl]amino-4-methyl-benzoic acid

SMILES [?]:

Cc1ccc(cc1NC2=NC(=O)C(=Cc3ccc(cc3)OCC=C)S2)C(=O)O

InChi [?]:

InChI=1/C21H18N2O4S/c1-3-10-27-16-8-5-14(6-9-16)11-18-19(24)23-21(28-18)22-17-12-15(20(25)26)7-4-13(17)2/h3-9,11-12H,1,10H2,2H3,(H,25,26)(H,22,23,24)

InChi Info:

AuxInfo=1/1/N:24,1,23,3,16,20,4,17,19,22,14,6,2,15,5,18,7,13,11,26,9,8,10,12,27,28,21,25/E:(5,6)(8,9)(25,26)/rA:28nCCCCCCCNCNCOCCCCCCCCOCCCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s9s13;s5;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈N₂O₄S
All Atoms:	46
Heavy Atoms:	28
Chiral Atoms:	None

ZAP Information [?]

Total:	11.2497
Area:	618.809
Solvation:	-4.22054
Coulombic:	-65.6527

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.73
LogP (Chemaxon):	None

Name Annotations

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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