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Chemical ID: 6135559
Chemical ID:
6135559
Name [?]:
4-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-6-yl]carbonylamino]benzoic acid
SMILES [?]:
COc1ccc(cc1OC)CN2C(=O)CC(SC2=Nc3ccccc3)C(=O)Nc4ccc(cc4)C(=O)O
InChi [?]:
InChI=1/C27H25N3O6S/c1-35-21-13-8-17(14-22(21)36-2)16-30-24(31)15-23(37-27(30)29-19-6-4-3-5-7-19)25(32)28-20-11-9-18(10-12-20)26(33)34/h3-14,23H,15-16H2,1-2H3,(H,28,32)(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,10,23,22,24,21,25,5,31,33,30,34,4,7,15,11,6,32,20,29,3,8,16,13,26,35,18,28,19,12,14,27,36,37,2,9,17/E:(4,5)(6,7)(9,10)(11,12)(33,34)/rA:37cCOCCCCCCOCCNCOCCSCNCCCCCCCONCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s13;s15;s16;s12s17;w18;s19;s20;d21;s22;d23;d20s24;s16;d26;s26;s28;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25N3O6S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5743 |
Area: | 738.13 |
Solvation: | -7.87896 |
Coulombic: | -83.915 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 519.57 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 2.75 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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