Chemical ID: 6152784

CCN1C(=O)CC(SC1=Nc2ccc(cc2)C(=O)OC)C(=O)Nc3cccc(c3)Br
Chemical ID:
6152784
Name [?]:
methyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(cc2)C(=O)OC)C(=O)Nc3cccc(c3)Br
InChi [?]:
InChI=1/C21H20BrN3O4S/c1-3-25-18(26)12-17(19(27)23-16-6-4-5-14(22)11-16)30-21(25)24-15-9-7-13(8-10-15)20(28)29-2/h4-11,17H,3,12H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,20,2,26,27,25,13,15,12,16,29,6,14,28,11,24,7,4,21,17,9,30,23,10,3,5,22,18,19,8/E:(7,8)(9,10)/rA:30cCCNCOCCSCNCCCCCCCOOCCONCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s19;s7;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20BrN3O4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:12.1516
Area:658.884
Solvation:-4.32055
Coulombic:-61.4818
Bond Count [?]
All:32
Single:22
Double:10
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:490.371
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.02
LogP (Chemaxon):4.56

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Descriptor Annotations

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