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Chemical ID: 6153158
Chemical ID:
6153158
Name [?]:
2-(3,4-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(c(c2)Cl)Cl)C(=O)Nc3ccc(cc3)OCC
InChi [?]:
InChI=1/C21H21Cl2N3O3S/c1-3-26-19(27)12-18(20(28)24-13-5-8-15(9-6-13)29-4-2)30-21(26)25-14-7-10-16(22)17(23)11-14/h5-11,18H,3-4,12H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,30,2,29,23,27,12,24,26,13,16,6,22,11,25,14,15,7,4,19,9,18,17,21,10,3,5,20,28,8/E:(5,6)(8,9)/rA:30cCCNCOCCSCNCCCCCCClClCONCCCCCCOCC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s14;s7;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21Cl2N3O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2315 |
Area: | 677.744 |
Solvation: | -4.7121 |
Coulombic: | -49.1836 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 466.381 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.86 |
LogP (Chemaxon): | 5.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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