Chemical ID: 7182153

c1cc(ccc1C=C2C(=O)NC(=Nc3ccc(cc3)Br)S2)C(=O)[O-]
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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Descriptor Annotations

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