Chemical ID: 4849736

c1ccc(cc1)CCN2C(=O)CC(SC2=Nc3ccc(cc3)F)C(=O)Nc4ccc(cc4)C(=O)O
Chemical ID:
4849736
Name [?]:
4-[[2-(4-fluorophenyl)imino-4-oxo-3-phenethyl-1,3-thiazinan-6-yl]carbonylamino]benzoic acid
SMILES [?]:
c1ccc(cc1)CCN2C(=O)CC(SC2=Nc3ccc(cc3)F)C(=O)Nc4ccc(cc4)C(=O)O
InChi [?]:
InChI=1/C26H22FN3O4S/c27-19-8-12-21(13-9-19)29-26-30(15-14-17-4-2-1-3-5-17)23(31)16-22(35-26)24(32)28-20-10-6-18(7-11-20)25(33)34/h1-13,22H,14-16H2,(H,28,32)(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,29,31,19,21,28,32,18,22,7,8,12,4,30,20,27,17,13,10,24,33,15,23,26,16,9,11,25,34,35,14/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(33,34)/rA:35cCCCCCCCCNCOCCSCNCCCCCCFCONCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s9s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s13;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H22FN3O4S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:11.9014
Area:698.173
Solvation:-5.55293
Coulombic:-73.9878
Bond Count [?]
All:38
Single:25
Double:13
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:491.535
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:3.5
LogP (Chemaxon):5.14

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue