ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6463959

COc1cc(ccc1OCc2ccccc2)C=C3C(=O)NC(=Nc4ccc(cc4)F)S3

Chemical ID:

6463959

Name [?]:

5-[(4-benzyloxy-3-methoxy-phenyl)methylene]-2-(4-fluorophenyl)imino-thiazolidin-4-one

SMILES [?]:

COc1cc(ccc1OCc2ccccc2)C=C3C(=O)NC(=Nc4ccc(cc4)F)S3

InChi [?]:

InChI=1/C24H19FN2O3S/c1-29-21-13-17(7-12-20(21)30-15-16-5-3-2-4-6-16)14-22-23(28)27-24(31-22)26-19-10-8-18(25)9-11-19/h2-14H,15H2,1H3,(H,26,27,28)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,12,16,6,26,28,25,29,7,4,17,10,11,5,27,24,8,3,18,19,22,30,23,21,20,2,9,31/E:(3,4)(5,6)(8,9)(10,11)/rA:31nCOCCCCCCOCCCCCCCCCCONCNCCCCCCFS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;w17;s18;d19;s19;s21;w22;s23;s24;d25;s26;d27;d24s28;s27;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉FN₂O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.85715
Area:	661.405
Solvation:	-6.67799
Coulombic:	-47.6277

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	6
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	434.484
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.52
LogP (Chemaxon):	5.76

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