Chemical ID: 6136785

CCOC(=O)c1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)NC)Cc3ccc(cc3)F
Chemical ID:
6136785
Name [?]:
ethyl 4-[[3-[(4-fluorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)NC)Cc3ccc(cc3)F
InChi [?]:
InChI=1/C22H22FN3O4S/c1-3-30-21(29)15-6-10-17(11-7-15)25-22-26(13-14-4-8-16(23)9-5-14)19(27)12-18(31-22)20(28)24-2/h4-11,18H,3,12-13H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,23,2,26,30,7,11,27,29,8,10,17,24,25,6,28,9,18,15,20,4,13,31,22,12,14,16,21,5,3,19/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCCOCOCCCCCCNCNCOCCSCONCCCCCCCCF/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;s17;s13s18;s18;d20;s20;s22;s14;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22FN3O4S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:11.3137
Area:653.269
Solvation:-5.01803
Coulombic:-66.1869
Bond Count [?]
All:33
Single:23
Double:10
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:443.492
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.52
LogP (Chemaxon):3.52

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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