Chemical ID: 6136749

COc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)NCCc3ccccc3)Cc4ccccc4Cl
Chemical ID:
6136749
Name [?]:
3-[(2-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-N-phenethyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)NCCc3ccccc3)Cc4ccccc4Cl
InChi [?]:
InChI=1/C27H26ClN3O3S/c1-34-22-13-11-21(12-14-22)30-27-31(18-20-9-5-6-10-23(20)28)25(32)17-24(35-27)26(33)29-16-15-19-7-3-2-4-8-19/h2-14,24H,15-18H2,1H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,31,32,23,27,30,33,5,7,4,8,21,20,14,28,22,29,6,3,34,15,12,17,10,35,19,9,11,13,18,2,16/E:(3,4)(7,8)(11,12)(13,14)/rA:35cCOCCCCCCNCNCOCCSCONCCCCCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;s14;s10s15;s15;d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s11;s28;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26ClN3O3S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:12.9405
Area:727.855
Solvation:-5.25585
Coulombic:-51.8899
Bond Count [?]
All:38
Single:26
Double:12
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:508.032
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.41
LogP (Chemaxon):5.79

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