Chemical ID: 7143809

Cn1ccc(c1)C=C2C(=O)N(C(=S)S2)c3cc(cc(c3)C(=O)O)C(=O)O
Chemical ID:
7143809
Name [?]:
5-[5-[(1-methylpyrrol-3-yl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
SMILES [?]:
Cn1ccc(c1)C=C2C(=O)N(C(=S)S2)c3cc(cc(c3)C(=O)O)C(=O)O
InChi [?]:
InChI=1/C17H12N2O5S2/c1-18-3-2-9(8-18)4-13-14(20)19(17(25)26-13)12-6-10(15(21)22)5-11(7-12)16(23)24/h2-8H,1H3,(H,21,22)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,4,3,7,18,16,20,6,5,17,19,15,8,9,24,21,12,2,11,10,25,26,22,23,13,14/E:(6,7)(10,11)(15,16)(21,22,23,24)/gE:(1,2)/rA:26nCNCCCCCCCONCSSCCCCCCCOOCOO/rB:s1;s2;d3;s4;s2d5;s5;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s19;d21;s21;s17;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12N2O5S2
All Atoms:38
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.7479
Area:583.165
Solvation:-3.83125
Coulombic:-77.0975
Bond Count [?]
All:28
Single:18
Double:10
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:388.42
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:1.64
LogP (Chemaxon):2.77

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Descriptor Annotations

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