ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6845783

C=CCN1C(=O)C(=CC=Cc2ccccc2)SC1=Nc3ccc(cc3)C(=O)[O-]

Chemical ID:

6845783

Name [?]:

4-(3-allyl-5-cinnamylidene-4-oxo-thiazolidin-2-ylidene)aminobenzoate

SMILES [?]:

C=CCN1C(=O)C(=CC=Cc2ccccc2)SC1=Nc3ccc(cc3)C(=O)[O-]

InChi [?]:

InChI=1/C22H18N2O3S/c1-2-15-24-20(25)19(10-6-9-16-7-4-3-5-8-16)28-22(24)23-18-13-11-17(12-14-18)21(26)27/h2-14H,1,15H2,(H,26,27)/p-1

InChi Info:

AuxInfo=1/1/N:1,2,14,13,15,9,12,16,10,8,22,24,21,25,3,11,23,20,7,5,26,18,19,4,6,27,28,17/E:(4,5)(7,8)(11,12)(13,14)(26,27)/rA:28nCCCNCOCCCCCCCCCCSCNCCCCCCCOO-/rB:d1;s2;s3;s4;d5;s5;w7;s8;w9;s10;s11;d12;s13;d14;d11s15;s7;s4s17;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇N₂O₃S-
All Atoms:	45
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	-27.4192
Area:	631.238
Solvation:	-43.2001
Coulombic:	-29.9913

Bond Count [?]

All:	30
Single:	18
Double:	12
Rotors:	6
Chiral:	3
Rigid Segments:	6

Chemical Properties

Molecular Weight:	389.448
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.47
LogP (Chemaxon):	5.28

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