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Chemical ID: 4196234
Chemical ID:
4196234
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-2-(4-bromophenyl)amino-thiazol-4-one
SMILES [?]:
c1cc(ccc1NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2)Br
InChi [?]:
InChI=1/C17H11BrN2O3S/c18-11-2-4-12(5-3-11)19-17-20-16(21)15(24-17)8-10-1-6-13-14(7-10)23-9-22-13/h1-8H,9H2,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:15,2,4,1,5,16,19,13,21,14,3,6,17,18,12,10,8,24,7,9,11,22,20,23/E:(2,3)(4,5)/rA:24nCCCCCCNCNCOCCCCCCCCOCOSBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s8s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11BrN2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0422 |
Area: | 535.431 |
Solvation: | -3.34358 |
Coulombic: | -45.7616 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 403.251 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.91 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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