Chemical ID: 6136254

CCOC(=O)c1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)NC)Cc3ccc4c(c3)OCO4
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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