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Chemical ID: 7143376
Chemical ID:
7143376
Name [?]:
N-[4-[5-(benzo[1,3]dioxol-5-ylmethylene)-4-oxo-thiazol-2-yl]aminophenyl]acetamide
SMILES [?]:
CC(=O)Nc1ccc(cc1)NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2
InChi [?]:
InChI=1/C19H15N3O4S/c1-11(23)20-13-3-5-14(6-4-13)21-19-22-18(24)17(27-19)9-12-2-7-15-16(8-12)26-10-25-15/h2-9H,10H2,1H3,(H,20,23)(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,19,6,10,7,9,20,23,17,25,2,18,5,8,21,22,16,14,12,4,11,13,3,15,26,24,27/E:(3,4)(5,6)/rA:27nCCONCCCCCCNCNCOCCCCCCCCOCOS/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15N3O4S |
All Atoms: | 42 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.89456 |
Area: | 586.098 |
Solvation: | -4.75789 |
Coulombic: | -63.5527 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 381.406 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.94 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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