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Chemical ID: 6136254
Chemical ID:
6136254
Name [?]:
ethyl 4-[[3-(benzo[1,3]dioxol-5-ylmethyl)-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)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C23H23N3O6S/c1-3-30-22(29)15-5-7-16(8-6-15)25-23-26(20(27)11-19(33-23)21(28)24-2)12-14-4-9-17-18(10-14)32-13-31-17/h4-10,19H,3,11-13H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,23,2,26,7,11,8,10,27,30,17,24,32,25,6,9,28,29,18,15,20,4,13,22,12,14,16,21,5,3,33,31,19/E:(5,6)(7,8)/rA:33cCCOCOCCCCCCNCNCOCCSCONCCCCCCCCOCO/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;s29;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N3O6S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3638 |
Area: | 686.856 |
Solvation: | -5.80758 |
Coulombic: | -77.9506 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 469.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.12 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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