Chemical ID: 6453725

c1ccc(c(c1)C=C2C(=O)NC(=Nc3ccc(cc3)Br)S2)OCC(=O)O
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

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Descriptor Annotations

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