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Chemical ID: 6135587
Chemical ID:
6135587
Name [?]:
3-[[3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoic acid
SMILES [?]:
COc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3cccc(c3)C(=O)O)Cc4ccc(cc4)F
InChi [?]:
InChI=1/C26H22FN3O5S/c1-35-21-11-9-19(10-12-21)29-26-30(15-16-5-7-18(27)8-6-16)23(31)14-22(36-26)24(32)28-20-4-2-3-17(13-20)25(33)34/h2-13,22H,14-15H2,1H3,(H,28,32)(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,22,23,21,31,35,32,34,5,7,4,8,25,14,29,30,24,33,6,20,3,15,12,17,26,10,36,19,9,11,13,18,27,28,2,16/E:(5,6)(7,8)(9,10)(11,12)(33,34)/rA:36cCOCCCCCCNCNCOCCSCONCCCCCCCOOCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;s14;s10s15;s15;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s11;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22FN3O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1553 |
Area: | 715.805 |
Solvation: | -6.73986 |
Coulombic: | -80.3294 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 507.535 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.26 |
LogP (Chemaxon): | 4.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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