Chemical ID: 6136234

CCOC(=O)c1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)NC)CCc3ccc(c(c3)OC)OC
Chemical ID:
6136234
Name [?]:
ethyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-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)CCc3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C25H29N3O6S/c1-5-34-24(31)17-7-9-18(10-8-17)27-25-28(22(29)15-21(35-25)23(30)26-2)13-12-16-6-11-19(32-3)20(14-16)33-4/h6-11,14,21H,5,12-13,15H2,1-4H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,23,35,33,2,27,7,11,8,10,28,25,24,31,17,26,6,9,29,30,18,15,20,4,13,22,12,14,16,21,5,34,32,3,19/E:(7,8)(9,10)/rA:35cCCOCOCCCCCCNCNCOCCSCONCCCCCCCCCOCOC/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;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H29N3O6S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:10.5873
Area:734.756
Solvation:-7.78164
Coulombic:-75.6826
Bond Count [?]
All:37
Single:27
Double:10
Rotors:11
Chiral:1
Rigid Segments:10
Chemical Properties
Molecular Weight:499.58
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:2.08
LogP (Chemaxon):3.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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