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Chemical ID: 7010446
Chemical ID:
7010446
Name [?]:
4-[5-[(4-chlorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]-N-thiazol-2-yl-butanamide
SMILES [?]:
c1cc(ccc1C=C2C(=O)N(C(=O)S2)CCCC(=O)Nc3nccs3)Cl
InChi [?]:
InChI=1/C17H14ClN3O3S2/c18-12-5-3-11(4-6-12)10-13-15(23)21(17(24)26-13)8-1-2-14(22)20-16-19-7-9-25-16/h3-7,9-10H,1-2,8H2,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:16,17,1,5,2,4,23,15,24,7,6,3,8,18,9,21,12,26,22,20,11,19,10,13,25,14/E:(3,4)(5,6)/rA:26nCCCCCCCCCONCOSCCCCONCNCCSCl/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;s16;s17;d18;s18;s20;d21;s22;d23;s21s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14ClN3O3S2 |
All Atoms: | 40 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8947 |
Area: | 619.322 |
Solvation: | -4.58831 |
Coulombic: | -52.7449 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.896 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.02 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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