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Chemical ID: 7124516
Chemical ID:
7124516
Name [?]:
4-(2-methylbenzothiazol-6-yl)amino-4-oxo-but-2-enoate
SMILES [?]:
Cc1nc2ccc(cc2s1)NC(=O)C=CC(=O)[O-]
InChi [?]:
InChI=1/C12H10N2O3S/c1-7-13-9-3-2-8(6-10(9)18-7)14-11(15)4-5-12(16)17/h2-6H,1H3,(H,14,15)(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,6,5,14,15,8,2,7,4,9,12,16,3,11,13,17,18,10/E:(16,17)/rA:18nCCNCCCCCCSNCOCCCOO-/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s7;s11;d12;s12;w14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9N2O3S- |
All Atoms: | 27 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.2058 |
Area: | 451.485 |
Solvation: | -43.4929 |
Coulombic: | -26.6607 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 261.278 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.23 |
LogP (Chemaxon): | 1.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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