Chemical ID: 4848392

COc1ccc(cc1)CN2C(=O)CC(SC2=Nc3ccccc3)C(=O)Nc4ccc(cc4)C(=O)O
Chemical ID:
4848392
Name [?]:
4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-6-yl]carbonylamino]benzoic acid
SMILES [?]:
COc1ccc(cc1)CN2C(=O)CC(SC2=Nc3ccccc3)C(=O)Nc4ccc(cc4)C(=O)O
InChi [?]:
InChI=1/C26H23N3O5S/c1-34-21-13-7-17(8-14-21)16-29-23(30)15-22(35-26(29)28-19-5-3-2-4-6-19)24(31)27-20-11-9-18(10-12-20)25(32)33/h2-14,22H,15-16H2,1H3,(H,27,31)(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,23,5,7,29,31,28,32,4,8,13,9,6,30,18,27,3,14,11,24,33,16,26,17,10,12,25,34,35,2,15/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(32,33)/rA:35cCOCCCCCCCNCOCCSCNCCCCCCCONCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s10s15;w16;s17;s18;d19;s20;d21;d18s22;s14;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H23N3O5S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:11.9664
Area:711.085
Solvation:-5.81071
Coulombic:-77.6965
Bond Count [?]
All:38
Single:25
Double:13
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:489.544
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:3.1
LogP (Chemaxon):4.55

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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