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Chemical ID: 6499137
Chemical ID:
6499137
Name [?]:
2-amino-5-[(4-dimethylaminophenyl)methylene]thiazol-4-one
SMILES [?]:
CN(C)c1ccc(cc1)C=C2C(=O)N=C(S2)N
InChi [?]:
InChI=1/C12H13N3OS/c1-15(2)9-5-3-8(4-6-9)7-10-11(16)14-12(13)17-10/h3-7H,1-2H3,(H2,13,14,16)
InChi Info:
AuxInfo=1/1/N:1,3,6,8,5,9,10,7,4,11,12,15,17,14,2,13,16/E:(1,2)(3,4)(5,6)/rA:17nCNCCCCCCCCCCONCSN/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;d14;s11s15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N3OS |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.36817 |
Area: | 424.648 |
Solvation: | -2.24803 |
Coulombic: | -39.8479 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 247.317 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.53 |
LogP (Chemaxon): | 2.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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