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Chemical ID: 6135253
Chemical ID:
6135253
Name [?]:
N-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)OC)S1)CCc3ccc(cc3)OC
InChi [?]:
InChI=1/C23H27N3O4S/c1-4-24-22(28)20-15-21(27)26(14-13-16-5-9-18(29-2)10-6-16)23(31-20)25-17-7-11-19(30-3)12-8-17/h5-12,20H,4,13-15H2,1-3H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,31,20,2,25,29,14,18,26,28,15,17,23,22,7,24,13,27,16,6,8,4,11,3,12,10,9,5,30,19,21/E:(5,6)(7,8)(9,10)(11,12)/rA:31cCCNCOCCCONCNCCCCCCOCSCCCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;s6s11;s10;s22;s23;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0155 |
Area: | 649.234 |
Solvation: | -6.21539 |
Coulombic: | -56.5604 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 441.544 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.41 |
LogP (Chemaxon): | 3.58 |
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
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Chemical Mix | Source | External ID | Descriptor | Value |
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