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Chemical ID: 6136002
Chemical ID:
6136002
Name [?]:
2-(3-chlorophenyl)imino-N-(2-fluorophenyl)-4-oxo-3-phenethyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
c1ccc(cc1)CCN2C(=O)CC(SC2=Nc3cccc(c3)Cl)C(=O)Nc4ccccc4F
InChi [?]:
InChI=1/C25H21ClFN3O2S/c26-18-9-6-10-19(15-18)28-25-30(14-13-17-7-2-1-3-8-17)23(31)16-22(33-25)24(32)29-21-12-5-4-11-20(21)27/h1-12,15,22H,13-14,16H2,(H,29,32)
InChi Info:
AuxInfo=1/1/N:1,2,6,30,29,19,3,5,20,18,31,28,7,8,22,12,4,21,17,32,27,13,10,24,15,23,33,16,26,9,11,25,14/E:(2,3)(7,8)/rA:33cCCCCCCCCNCOCCSCNCCCCCCClCONCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s9s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s13;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21ClFN3O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8672 |
Area: | 678.948 |
Solvation: | -4.10648 |
Coulombic: | -49.0384 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 481.97 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.51 |
LogP (Chemaxon): | 5.91 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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