Chemical ID: 7141437

Cc1ccc(cc1N2C(=O)C(=Cc3ccccc3)SC2=S)C(=O)O
Chemical ID:
7141437
Name [?]:
3-(5-benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl)-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1N2C(=O)C(=Cc3ccccc3)SC2=S)C(=O)O
InChi [?]:
InChI=1/C18H13NO3S2/c1-11-7-8-13(17(21)22)10-14(11)19-16(20)15(24-18(19)23)9-12-5-3-2-4-6-12/h2-10H,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,14,18,3,4,12,6,2,13,5,7,11,9,22,20,8,10,23,24,21,19/E:(3,4)(5,6)(21,22)/rA:24nCCCCCCCNCOCCCCCCCCSCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s11;s8s19;d20;s5;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13NO3S2
All Atoms:37
Heavy Atoms:24
Chiral Atoms:None
ZAP Information [?]
Total:11.1164
Area:540.327
Solvation:-2.39181
Coulombic:-47.8254
Bond Count [?]
All:26
Single:16
Double:10
Rotors:3
Chiral:None
Rigid Segments:None
Chemical Properties
Molecular Weight:None
H-Bond Donors:None
H-Bond Acceptors:None
XLogP:3.23
LogP (Chemaxon):None

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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