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Chemical ID: 6165209
Chemical ID:
6165209
Name [?]:
methyl 2-[2-ethoxy-4-[(3-ethyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(c(c2)OCC)OCC(=O)OC)SC1=S
InChi [?]:
InChI=1/C17H19NO5S2/c1-4-18-16(20)14(25-17(18)24)9-11-6-7-12(13(8-11)22-5-2)23-10-15(19)21-3/h6-9H,4-5,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,22,2,15,9,10,13,7,18,8,11,12,6,19,4,24,3,20,5,21,14,17,25,23/rA:25nCCNCOCCCCCCCCOCCOCCOOCSCS/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;s11;s17;s18;d19;s19;s21;s6;s3s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19NO5S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.95058 |
Area: | 602.262 |
Solvation: | -6.10596 |
Coulombic: | -51.6781 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 381.469 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.94 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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