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Chemical ID: 6152639
Chemical ID:
6152639
Name [?]:
methyl 4-[[6-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILES [?]:
CN1C(=O)CC(SC1=Nc2ccc(cc2)C(=O)OC)C(=O)Nc3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C20H17Cl2N3O4S/c1-25-17(26)10-16(18(27)23-13-7-8-14(21)15(22)9-13)30-20(25)24-12-5-3-11(4-6-12)19(28)29-2/h3-9,16H,10H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,19,12,14,11,15,24,25,28,5,13,10,23,26,27,6,3,20,16,8,30,29,22,9,2,4,21,17,18,7/E:(3,4)(5,6)/rA:30cCNCOCCSCNCCCCCCCOOCCONCCCCCCClCl/rB:s1;s2;d3;s3;s5;s6;s2s7;w8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s18;s6;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17Cl2N3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2622 |
Area: | 667.854 |
Solvation: | -4.43417 |
Coulombic: | -61.5062 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 466.338 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.04 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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