Chemical ID: 7124516

Cc1nc2ccc(cc2s1)NC(=O)C=CC(=O)[O-]
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

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Descriptor Annotations

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