Chemical ID: 6136806

CCOC(=O)c1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)NC)Cc3ccccc3
Chemical ID:
6136806
Name [?]:
ethyl 4-[[3-benzyl-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)NC)Cc3ccccc3
InChi [?]:
InChI=1/C22H23N3O4S/c1-3-29-21(28)16-9-11-17(12-10-16)24-22-25(14-15-7-5-4-6-8-15)19(26)13-18(30-22)20(27)23-2/h4-12,18H,3,13-14H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,23,2,28,27,29,26,30,7,11,8,10,17,24,25,6,9,18,15,20,4,13,22,12,14,16,21,5,3,19/E:(5,6)(7,8)(9,10)(11,12)/rA:30cCCOCOCCCCCCNCNCOCCSCONCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;s17;s13s18;s18;d20;s20;s22;s14;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23N3O4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:11.9058
Area:645.869
Solvation:-4.24092
Coulombic:-63.1004
Bond Count [?]
All:32
Single:22
Double:10
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:425.502
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.36
LogP (Chemaxon):3.38

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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