Chemical ID: 6132095

CCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3cccc(c3)OC)S2)CC=C
Chemical ID:
6132095
Name [?]:
3-allyl-N-(4-ethoxyphenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3cccc(c3)OC)S2)CC=C
InChi [?]:
InChI=1/C23H25N3O4S/c1-4-13-26-21(27)15-20(22(28)24-16-9-11-18(12-10-16)30-5-2)31-23(26)25-17-7-6-8-19(14-17)29-3/h4,6-12,14,20H,1,5,13,15H2,2-3H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:31,1,27,30,2,22,21,23,6,8,5,9,29,25,14,7,20,4,24,13,15,11,18,10,19,17,16,12,26,3,28/E:(9,10)(11,12)/rA:31cCCOCCCCCCNCOCCCONCNCCCCCCOCSCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;s26;s13s18;s17;s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H25N3O4S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:10.7259
Area:668.853
Solvation:-5.99538
Coulombic:-57.1207
Bond Count [?]
All:33
Single:23
Double:10
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:439.528
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.73
LogP (Chemaxon):4.45

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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