Chemical ID: 6135877

CCCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)Cl)S2)CCc4ccccc4
Chemical ID:
6135877
Name [?]:
2-(4-chlorophenyl)imino-4-oxo-3-phenethyl-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)Cl)S2)CCc4ccccc4
InChi [?]:
InChI=1/C28H28ClN3O3S/c1-2-18-35-24-14-12-22(13-15-24)30-27(34)25-19-26(33)32(17-16-20-6-4-3-5-7-20)28(36-25)31-23-10-8-21(29)9-11-23/h3-15,25H,2,16-19H2,1H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,2,34,33,35,32,36,23,25,22,26,7,9,6,10,30,29,3,15,31,24,8,21,5,14,16,12,19,27,11,20,18,17,13,4,28/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:36cCCCOCCCCCCNCOCCCONCNCCCCCCClSCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s14s19;s18;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H28ClN3O3S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:14.3022
Area:765.575
Solvation:-4.83715
Coulombic:-51.7878
Bond Count [?]
All:39
Single:27
Double:12
Rotors:10
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:522.059
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.04
LogP (Chemaxon):6.98

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