ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4412371

Cc1ccccc1COc2ccc(cc2)C=C3C(=O)N(C(=S)S3)c4ccc(cc4)F

Chemical ID:

4412371

Name [?]:

3-(4-fluorophenyl)-5-[[4-(o-tolylmethoxy)phenyl]methylene]-2-thioxo-thiazolidin-4-one

SMILES [?]:

Cc1ccccc1COc2ccc(cc2)C=C3C(=O)N(C(=S)S3)c4ccc(cc4)F

InChi [?]:

InChI=1/C24H18FNO2S2/c1-16-4-2-3-5-18(16)15-28-21-12-6-17(7-13-21)14-22-23(27)26(24(29)30-22)20-10-8-19(25)9-11-20/h2-14H,15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,5,3,6,12,14,26,28,25,29,11,15,16,8,2,13,7,27,24,10,17,18,21,30,20,19,9,22,23/E:(6,7)(8,9)(10,11)(12,13)/rA:30nCCCCCCCCOCCCCCCCCCONCSSCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;d18;s18;s20;d21;s17s21;s20;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₈FNO₂S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0803
Area:	642.895
Solvation:	-3.99208
Coulombic:	-32.2679

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	435.536
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.62
LogP (Chemaxon):	6.62

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