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Chemical ID: 7141437
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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