Chemical ID: 6135580

COc1ccc(cc1OC)CN2C(=O)CC(SC2=Nc3ccccc3)C(=O)N
Chemical ID:
6135580
Name [?]:
3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1OC)CN2C(=O)CC(SC2=Nc3ccccc3)C(=O)N
InChi [?]:
InChI=1/C20H21N3O4S/c1-26-15-9-8-13(10-16(15)27-2)12-23-18(24)11-17(19(21)25)28-20(23)22-14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H2,21,25)
InChi Info:
AuxInfo=1/1/N:1,10,23,22,24,21,25,5,4,7,15,11,6,20,3,8,16,13,26,18,28,19,12,14,27,2,9,17/E:(4,5)(6,7)/rA:28cCOCCCCCCOCCNCOCCSCNCCCCCCCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s13;s15;s16;s12s17;w18;s19;s20;d21;s22;d23;d20s24;s16;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N3O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:7.7695
Area:579.966
Solvation:-6.72966
Coulombic:-60.8965
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:399.465
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:1.05
LogP (Chemaxon):2.74

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