Chemical ID: 4851115

CN1C(=O)CC(SC1=Nc2ccc(cc2)Br)C(=O)Nc3cccc(c3)C(=O)O
Chemical ID:
4851115
Name [?]:
3-[[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoic acid
SMILES [?]:
CN1C(=O)CC(SC1=Nc2ccc(cc2)Br)C(=O)Nc3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C19H16BrN3O4S/c1-23-16(24)10-15(28-19(23)22-13-7-5-12(20)6-8-13)17(25)21-14-4-2-3-11(9-14)18(26)27/h2-9,15H,10H2,1H3,(H,21,25)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,22,23,21,12,14,11,15,25,5,24,13,10,20,6,3,17,26,8,16,19,9,2,4,18,27,28,7/E:(5,6)(7,8)(26,27)/rA:28cCNCOCCSCNCCCCCCBrCONCCCCCCCOO/rB:s1;s2;d3;s3;s5;s6;s2s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s6;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16BrN3O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:10.8726
Area:608.557
Solvation:-4.34128
Coulombic:-68.8806
Bond Count [?]
All:30
Single:20
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:462.318
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.27
LogP (Chemaxon):3.66

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Descriptor Annotations

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