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Chemical ID: 4397434
Chemical ID:
4397434
Name [?]:
5-[(2-isopropoxy-3-methoxy-phenyl)methylene]-3-prop-2-ynyl-thiazolidine-2,4-dione
SMILES [?]:
CC(C)Oc1c(cccc1OC)C=C2C(=O)N(C(=O)S2)CC#C
InChi [?]:
InChI=1/C17H17NO4S/c1-5-9-18-16(19)14(23-17(18)20)10-12-7-6-8-13(21-4)15(12)22-11(2)3/h1,6-8,10-11H,9H2,2-4H3
InChi Info:
AuxInfo=1/0/N:23,1,3,12,22,8,7,9,21,13,2,6,10,14,5,15,18,17,16,19,11,4,20/E:(2,3)/rA:23nCCCOCCCCCCOCCCCONCOSCCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s6;w13;s14;d15;s15;s17;d18;s14s18;s17;s21;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO4S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.12934 |
Area: | 515.087 |
Solvation: | -4.74784 |
Coulombic: | -45.2856 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 331.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.29 |
LogP (Chemaxon): | 2.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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