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Chemical ID: 6152784
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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