Chemical ID: 7209864

c1cc(cc(c1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)Br)S2)C(=O)[O-]
Chemical ID:
7209864
Name [?]:
3-[5-[[5-(4-bromophenyl)-2-furyl]methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
c1cc(cc(c1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)Br)S2)C(=O)[O-]
InChi [?]:
InChI=1/C21H13BrN2O4S/c22-14-6-4-12(5-7-14)17-9-8-16(28-17)11-18-19(25)24-21(29-18)23-15-3-1-2-13(10-15)20(26)27/h1-11H,(H,26,27)(H,23,24,25)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,20,24,21,23,15,16,4,13,19,3,22,5,14,17,12,10,27,8,25,7,9,11,28,29,18,26/E:(4,5)(6,7)(26,27)/rA:29nCCCCCCNCNCOCCCCCCOCCCCCCBrSCOO-/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s22;s8s12;s3;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H12BrN2O4S-
All Atoms:41
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:-28.7455
Area:635.365
Solvation:-44.6296
Coulombic:-37.2112
Bond Count [?]
All:32
Single:20
Double:12
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:468.301
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.68
LogP (Chemaxon):4.87

Name Annotations

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Descriptor Annotations

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