ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6135862

CCNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)F)S1)Cc3ccc(c(c3)OC)OC

Chemical ID:

6135862

Name [?]:

3-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

SMILES [?]:

CCNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)F)S1)Cc3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C22H24FN3O4S/c1-4-24-21(28)19-12-20(27)26(13-14-5-10-17(29-2)18(11-14)30-3)22(31-19)25-16-8-6-15(23)7-9-16/h5-11,19H,4,12-13H2,1-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,31,29,2,23,15,17,14,18,24,27,7,21,22,16,13,25,26,6,8,4,11,19,3,12,10,9,5,30,28,20/E:(6,7)(8,9)/rA:31cCCNCOCCCONCNCCCCCCFSCCCCCCCOCOC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s6s11;s10;s21;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄FN₃O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	8.38081
Area:	642.742
Solvation:	-7.68773
Coulombic:	-59.37

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	445.508
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.15
LogP (Chemaxon):	3.47

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