Chemical ID: 5543082

CN1C(=O)CC(SC1=Nc2ccc(c(c2)Cl)Cl)C(=O)Nc3cccc(c3)C(=O)O
Chemical ID:
5543082
Name [?]:
3-[[2-(3,4-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoic acid
SMILES [?]:
CN1C(=O)CC(SC1=Nc2ccc(c(c2)Cl)Cl)C(=O)Nc3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C19H15Cl2N3O4S/c1-24-16(25)9-15(17(26)22-11-4-2-3-10(7-11)18(27)28)29-19(24)23-12-5-6-13(20)14(21)8-12/h2-8,15H,9H2,1H3,(H,22,26)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,23,24,22,11,12,26,15,5,25,21,10,13,14,6,3,18,27,8,17,16,20,9,2,4,19,28,29,7/E:(27,28)/rA:29cCNCOCCSCNCCCCCCClClCONCCCCCCCOO/rB:s1;s2;d3;s3;s5;s6;s2s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s13;s6;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15Cl2N3O4S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:11.4737
Area:640.231
Solvation:-4.5321
Coulombic:-68.9157
Bond Count [?]
All:31
Single:21
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:452.312
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.72
LogP (Chemaxon):4.02

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