Chemical ID: 5542959

CCOC(=O)c1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)N)CCCc3ccccc3
Chemical ID:
5542959
Name [?]:
ethyl 4-[[6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)N)CCCc3ccccc3
InChi [?]:
InChI=1/C23H25N3O4S/c1-2-30-22(29)17-10-12-18(13-11-17)25-23-26(20(27)15-19(31-23)21(24)28)14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3,(H2,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,29,28,30,24,27,31,25,7,11,8,10,23,17,26,6,9,18,15,20,4,13,22,12,14,16,21,5,3,19/E:(4,5)(7,8)(10,11)(12,13)/rA:31cCCOCOCCCCCCNCNCOCCSCONCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;s17;s13s18;s18;d20;s20;s14;s23;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H25N3O4S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:12.6278
Area:684.427
Solvation:-4.48286
Coulombic:-67.48
Bond Count [?]
All:33
Single:23
Double:10
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:439.528
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.36
LogP (Chemaxon):3.78

Name Annotations

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Descriptor Annotations

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