Chemical ID: 6153252

CCN1C(=O)CC(SC1=Nc2ccc(c(c2)C)C)C(=O)Nc3ccc(cc3)C(=O)O
Chemical ID:
6153252
Name [?]:
4-[[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoic acid
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(c(c2)C)C)C(=O)Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C22H23N3O4S/c1-4-25-19(26)12-18(20(27)23-16-9-6-15(7-10-16)21(28)29)30-22(25)24-17-8-5-13(2)14(3)11-17/h5-11,18H,4,12H2,1-3H3,(H,23,27)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,18,17,2,13,24,26,12,23,27,16,6,14,15,25,22,11,7,4,19,28,9,21,10,3,5,20,29,30,8/E:(6,7)(9,10)(28,29)/rA:30cCCNCOCCSCNCCCCCCCCCONCCCCCCCOO/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;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23N3O4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:11.862
Area:645.034
Solvation:-4.26383
Coulombic:-69.1718
Bond Count [?]
All:32
Single:22
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:425.502
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.77
LogP (Chemaxon):3.85

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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