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Chemical ID: 6136806
Chemical ID:
6136806
Name [?]:
ethyl 4-[[3-benzyl-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)Cc3ccccc3
InChi [?]:
InChI=1/C22H23N3O4S/c1-3-29-21(28)16-9-11-17(12-10-16)24-22-25(14-15-7-5-4-6-8-15)19(26)13-18(30-22)20(27)23-2/h4-12,18H,3,13-14H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,23,2,28,27,29,26,30,7,11,8,10,17,24,25,6,9,18,15,20,4,13,22,12,14,16,21,5,3,19/E:(5,6)(7,8)(9,10)(11,12)/rA:30cCCOCOCCCCCCNCNCOCCSCONCCCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9058 |
Area: | 645.869 |
Solvation: | -4.24092 |
Coulombic: | -63.1004 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 425.502 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.36 |
LogP (Chemaxon): | 3.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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