Chemical ID: 4699528

c1cc2c(cc1C=C3C(=O)NC(=N3)N4CSCC4C(=O)O)OCO2
Chemical ID:
4699528
Name [?]:
3-[4-(benzo[1,3]dioxol-5-ylmethylene)-5-oxo-1H-imidazol-2-yl]thiazolidine-4-carboxylic acid
SMILES [?]:
c1cc2c(cc1C=C3C(=O)NC(=N3)N4CSCC4C(=O)O)OCO2
InChi [?]:
InChI=1/C15H13N3O5S/c19-13-9(3-8-1-2-11-12(4-8)23-7-22-11)16-15(17-13)18-6-24-5-10(18)14(20)21/h1-4,10H,5-7H2,(H,20,21)(H,16,17,19)
InChi Info:
AuxInfo=1/1/N:1,2,7,5,17,15,23,6,8,18,3,4,9,19,12,13,11,14,10,20,21,24,22,16/E:(20,21)/rA:24cCCCCCCCCCONCNNCSCCCOOOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;s8d12;s12;s14;s15;s16;s14s17;s18;d19;s19;s4;s22;s3s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H13N3O5S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:7.98704
Area:511.907
Solvation:-4.81064
Coulombic:-78.0374
Bond Count [?]
All:27
Single:20
Double:7
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:347.347
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:1.64
LogP (Chemaxon):1.94

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Descriptor Annotations

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