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Chemical ID: 6136749
Chemical ID:
6136749
Name [?]:
3-[(2-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-N-phenethyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)NCCc3ccccc3)Cc4ccccc4Cl
InChi [?]:
InChI=1/C27H26ClN3O3S/c1-34-22-13-11-21(12-14-22)30-27-31(18-20-9-5-6-10-23(20)28)25(32)17-24(35-27)26(33)29-16-15-19-7-3-2-4-8-19/h2-14,24H,15-18H2,1H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,31,32,23,27,30,33,5,7,4,8,21,20,14,28,22,29,6,3,34,15,12,17,10,35,19,9,11,13,18,2,16/E:(3,4)(7,8)(11,12)(13,14)/rA:35cCOCCCCCCNCNCOCCSCONCCCCCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;s14;s10s15;s15;d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s11;s28;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26ClN3O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9405 |
Area: | 727.855 |
Solvation: | -5.25585 |
Coulombic: | -51.8899 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 508.032 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.41 |
LogP (Chemaxon): | 5.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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