Chemical ID: 6153264

CCN1C(=O)CC(SC1=Nc2ccc(c(c2)C)C)C(=O)Nc3ccc(cc3)I
Chemical ID:
6153264
Name [?]:
2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(c(c2)C)C)C(=O)Nc3ccc(cc3)I
InChi [?]:
InChI=1/C21H22IN3O2S/c1-4-25-19(26)12-18(20(27)23-16-9-6-15(22)7-10-16)28-21(25)24-17-8-5-13(2)14(3)11-17/h5-11,18H,4,12H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,18,17,2,13,24,26,12,23,27,16,6,14,15,25,22,11,7,4,19,9,28,21,10,3,5,20,8/E:(6,7)(9,10)/rA:28cCCNCOCCSCNCCCCCCCCCONCCCCCCI/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s14;s7;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22IN3O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:12.6958
Area:638.673
Solvation:-3.27106
Coulombic:-42.3564
Bond Count [?]
All:30
Single:21
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:507.389
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.22
LogP (Chemaxon):6.14

Name Annotations

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Descriptor Annotations

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