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Chemical ID: 5542959
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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