Chemical ID: 6136026

COc1ccc(cc1)CN2C(=O)CC(SC2=Nc3cccc(c3)Cl)C(=O)NCCc4ccccc4
Chemical ID:
6136026
Name [?]:
2-(3-chlorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenethyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)CN2C(=O)CC(SC2=Nc3cccc(c3)Cl)C(=O)NCCc4ccccc4
InChi [?]:
InChI=1/C27H26ClN3O3S/c1-34-23-12-10-20(11-13-23)18-31-25(32)17-24(26(33)29-15-14-19-6-3-2-4-7-19)35-27(31)30-22-9-5-8-21(28)16-22/h2-13,16,24H,14-15,17-18H2,1H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,33,32,34,20,31,35,21,19,5,7,4,8,29,28,23,13,9,30,6,22,18,3,14,11,25,16,24,27,17,10,12,26,2,15/E:(3,4)(6,7)(10,11)(12,13)/rA:35cCOCCCCCCCNCOCCSCNCCCCCCClCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s10s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s14;d25;s25;s27;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26ClN3O3S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:13.7627
Area:752.337
Solvation:-5.04576
Coulombic:-52.3072
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

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Experimental Annotations

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Descriptor Annotations

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