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Chemical ID: 6453725
Chemical ID:
6453725
Name [?]:
2-[2-[[2-(4-bromophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)NC(=Nc3ccc(cc3)Br)S2)OCC(=O)O
InChi [?]:
InChI=1/C18H13BrN2O4S/c19-12-5-7-13(8-6-12)20-18-21-17(24)15(26-18)9-11-3-1-2-4-14(11)25-10-16(22)23/h1-9H,10H2,(H,22,23)(H,20,21,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,16,18,15,19,7,23,5,17,14,4,8,24,9,12,20,13,11,25,26,10,22,21/E:(5,6)(7,8)(22,23)/rA:26nCCCCCCCCCONCNCCCCCCBrSOCCOO/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s8s12;s4;s22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13BrN2O4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4123 |
Area: | 592.146 |
Solvation: | -4.39129 |
Coulombic: | -63.269 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 433.277 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.19 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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