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Chemical ID: 7182153
Chemical ID:
7182153
Name [?]:
4-[[2-(4-bromophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
c1cc(ccc1C=C2C(=O)NC(=Nc3ccc(cc3)Br)S2)C(=O)[O-]
InChi [?]:
InChI=1/C17H11BrN2O3S/c18-12-5-7-13(8-6-12)19-17-20-15(21)14(24-17)9-10-1-3-11(4-2-10)16(22)23/h1-9H,(H,22,23)(H,19,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,16,18,15,19,7,6,3,17,14,8,9,22,12,20,13,11,10,23,24,21/E:(1,2)(3,4)(5,6)(7,8)(22,23)/rA:24nCCCCCCCCCONCNCCCCCCBrSCOO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s8s12;s3;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10BrN2O3S- |
All Atoms: | 34 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.3273 |
Area: | 542.296 |
Solvation: | -44.8847 |
Coulombic: | -28.8952 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 402.243 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.02 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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