Chemical ID: 7139905

CC(C)c1ccc(cc1)C=C2C(=O)N(C(=S)S2)c3cc(cc(c3)C(=O)O)C(=O)O
Chemical ID:
7139905
Name [?]:
5-[5-[(4-isopropylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
SMILES [?]:
CC(C)c1ccc(cc1)C=C2C(=O)N(C(=S)S2)c3cc(cc(c3)C(=O)O)C(=O)O
InChi [?]:
InChI=1/C21H17NO5S2/c1-11(2)13-5-3-12(4-6-13)7-17-18(23)22(21(28)29-17)16-9-14(19(24)25)8-15(10-16)20(26)27/h3-11H,1-2H3,(H,24,25)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,3,6,8,5,9,10,21,19,23,2,7,4,20,22,18,11,12,27,24,15,14,13,28,29,25,26,16,17/E:(1,2)(3,4)(5,6)(9,10)(14,15)(19,20)(24,25,26,27)/gE:(1,2)/rA:29nCCCCCCCCCCCCONCSSCCCCCCCOOCOO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s11s15;s14;s18;d19;s20;d21;d18s22;s22;d24;s24;s20;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17NO5S2
All Atoms:46
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.6329
Area:643.048
Solvation:-3.44332
Coulombic:-74.0557
Bond Count [?]
All:31
Single:20
Double:11
Rotors:5
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:427.495
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.03
LogP (Chemaxon):4.71

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue