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Chemical ID: 5595121
Chemical ID:
5595121
Name [?]:
ethyl 2-[2-[(7-hydroxy-2-oxo-chromen-4-yl)methylsulfanyl]thiazol-4-yl]acetate
SMILES [?]:
CCOC(=O)Cc1csc(n1)SCc2cc(=O)oc3c2ccc(c3)O
InChi [?]:
InChI=1/C17H15NO5S2/c1-2-22-15(20)6-11-9-25-17(18-11)24-8-10-5-16(21)23-14-7-12(19)3-4-13(10)14/h3-5,7,9,19H,2,6,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,21,15,6,24,13,8,14,7,23,20,19,4,16,10,11,25,5,17,3,18,12,9/rA:25nCCOCOCCCSCNSCCCCOOCCCCCCO/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;s7d10;s10;s12;s13;d14;s15;d16;s16;s18;s14s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15NO5S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.34745 |
Area: | 589.397 |
Solvation: | -5.38748 |
Coulombic: | -56.8835 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 377.437 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.17 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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