Chemical ID: 5358563

CCc1nnc(s1)NC(=O)C(C(C)C)NC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl
Chemical ID:
5358563
Name [?]:
4-chloro-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-propyl]-3-nitro-benzamide
SMILES [?]:
CCc1nnc(s1)NC(=O)C(C(C)C)NC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C16H18ClN5O4S/c1-4-12-20-21-16(27-12)19-15(24)13(8(2)3)18-14(23)9-5-6-10(17)11(7-9)22(25)26/h5-8,13H,4H2,1-3H3,(H,18,23)(H,19,21,24)
InChi Info:
AuxInfo=1/1/N:1,13,14,2,19,20,23,12,18,21,22,3,11,16,9,6,27,15,8,4,5,24,17,10,25,26,7/E:(2,3)(25,26)/CRV:22.5/rA:27cCCCNNCSNCOCCCCNCOCCCCCCN+OO-Cl/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;s12;s12;s11;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H18ClN5O4S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:6.17616
Area:623.245
Solvation:-9.40495
Coulombic:-56.7149
Bond Count [?]
All:28
Single:20
Double:8
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:411.864
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:3.5
LogP (Chemaxon):2.74

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Descriptor Annotations

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