Chemical ID: 4145566

Cc1nnc(s1)NC(=O)C(C)N2C(=O)c3ccccc3C2=O
Chemical ID:
4145566
Name [?]:
2-(1,3-dioxoisoindolin-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-propanamide
SMILES [?]:
Cc1nnc(s1)NC(=O)C(C)N2C(=O)c3ccccc3C2=O
InChi [?]:
InChI=1/C14H12N4O3S/c1-7(11(19)15-14-17-16-8(2)22-14)18-12(20)9-5-3-4-6-10(9)13(18)21/h3-7H,1-2H3,(H,15,17,19)
InChi Info:
AuxInfo=1/1/N:11,1,17,18,16,19,10,2,15,20,8,13,21,5,7,3,4,12,9,14,22,6/E:(3,4)(5,6)(9,10)(12,13)(20,21)/rA:22cCCNNCSNCOCCNCOCCCCCCCO/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H12N4O3S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:8.02912
Area:497.311
Solvation:-4.40366
Coulombic:-49.7324
Bond Count [?]
All:24
Single:16
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:316.336
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.91
LogP (Chemaxon):0.45

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue