ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5930928

CCCCCCNC(=O)C1CSC(N1C(=O)c2ccccc2C)c3ccc(cc3)F

Chemical ID:

5930928

Name [?]:

2-(4-fluorophenyl)-N-hexyl-3-(2-methylbenzoyl)-thiazolidine-4-carboxamide

SMILES [?]:

CCCCCCNC(=O)C1CSC(N1C(=O)c2ccccc2C)c3ccc(cc3)F

InChi [?]:

InChI=1/C24H29FN2O2S/c1-3-4-5-8-15-26-22(28)21-16-30-24(18-11-13-19(25)14-12-18)27(21)23(29)20-10-7-6-9-17(20)2/h6-7,9-14,21,24H,3-5,8,15-16H2,1-2H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,23,2,3,4,20,19,5,21,18,25,29,26,28,6,11,22,24,27,17,10,8,15,13,30,7,14,9,16,12/E:(11,12)(13,14)/rA:30cCCCCCCNCOCCSCNCOCCCCCCCCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;s10s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s13;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉FN₂O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	2

ZAP Information [?]

Total:	11.4469
Area:	637.975
Solvation:	-4.50242
Coulombic:	-45.6811

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	428.564
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.15
LogP (Chemaxon):	5.22

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