Chemical ID: 4650441

CCOc1cccc(c1)NC(=O)C2CC(=O)N(C(=Nc3ccccc3)S2)Cc4ccc(cc4)OC
Chemical ID:
4650441
Name [?]:
N-(3-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCOc1cccc(c1)NC(=O)C2CC(=O)N(C(=Nc3ccccc3)S2)Cc4ccc(cc4)OC
InChi [?]:
InChI=1/C27H27N3O4S/c1-3-34-23-11-7-10-21(16-23)28-26(32)24-17-25(31)30(18-19-12-14-22(33-2)15-13-19)27(35-24)29-20-8-5-4-6-9-20/h4-16,24H,3,17-18H2,1-2H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,35,2,23,22,24,6,21,25,7,5,29,33,30,32,9,14,27,28,20,8,31,4,13,15,11,18,10,19,17,16,12,34,3,26/E:(5,6)(8,9)(12,13)(14,15)/rA:35cCCOCCCCCCNCOCCCONCNCCCCCCSCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s13s18;s17;s27;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H27N3O4S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:12.0518
Area:721.993
Solvation:-5.99806
Coulombic:-57.8161
Bond Count [?]
All:38
Single:26
Double:12
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:489.587
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.82
LogP (Chemaxon):5.49

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue