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Chemical ID: 6136785
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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