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Chemical ID: 6597924
Chemical ID:
6597924
Name [?]:
methyl 3-[[4-(2-chlorophenyl)thiazol-2-yl]carbamoyl]-5-nitro-benzoate
SMILES [?]:
COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2nc(cs2)c3ccccc3Cl
InChi [?]:
InChI=1/C18H12ClN3O5S/c1-27-17(24)11-6-10(7-12(8-11)22(25)26)16(23)21-18-20-15(9-28-18)13-4-2-3-5-14(13)19/h2-9H,1H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,24,25,23,26,6,8,10,20,7,5,9,22,27,19,14,3,17,28,18,16,11,15,4,12,13,2,21/E:(25,26)/CRV:22.5/rA:28nCOCOCCCCCCN+OO-CONCNCCSCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;s7;d14;s14;s16;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12ClN3O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.06795 |
Area: | 625.948 |
Solvation: | -9.58074 |
Coulombic: | -56.236 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 417.824 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.16 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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