Chemical ID: 5766949

Cc1nnc(s1)N=C2N(C(=O)C(=Cc3ccc(cc3)C(=O)O)S2)CC=C
Chemical ID:
5766949
Name [?]:
4-[[3-allyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
Cc1nnc(s1)N=C2N(C(=O)C(=Cc3ccc(cc3)C(=O)O)S2)CC=C
InChi [?]:
InChI=1/C17H14N4O3S2/c1-3-8-21-14(22)13(9-11-4-6-12(7-5-11)15(23)24)26-17(21)18-16-20-19-10(2)25-16/h3-7,9H,1,8H2,2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:26,1,25,15,19,16,18,24,13,2,14,17,12,10,20,5,8,7,3,4,9,11,21,22,6,23/E:(4,5)(6,7)(23,24)/rA:26nCCNNCSNCNCOCCCCCCCCCOOSCCC/rB:s1;d2;s3;d4;s2s5;s5;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s8s12;s9;s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14N4O3S2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.3787
Area:569.411
Solvation:-2.85659
Coulombic:-58.4277
Bond Count [?]
All:28
Single:18
Double:10
Rotors:5
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:386.45
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.98
LogP (Chemaxon):3.06

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