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Chemical ID: 7140116
Chemical ID:
7140116
Name [?]:
2-(2-bromophenyl)imino-5-[(4-methoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1)C=C2C(=O)NC(=Nc3ccccc3Br)S2
InChi [?]:
InChI=1/C17H13BrN2O2S/c1-22-12-8-6-11(7-9-12)10-15-16(21)20-17(23-15)19-14-5-3-2-4-13(14)18/h2-10H,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,17,5,7,4,8,9,6,3,21,16,10,11,14,22,15,13,12,2,23/E:(6,7)(8,9)/rA:23nCOCCCCCCCCCONCNCCCCCCBrS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13BrN2O2S |
All Atoms: | 36 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0377 |
Area: | 530.158 |
Solvation: | -3.21625 |
Coulombic: | -37.0048 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 389.267 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.81 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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