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Chemical ID: 6135145
Chemical ID:
6135145
Name [?]:
3-(benzo[1,3]dioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILES [?]:
c1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3ccc(cc3)Cl)Cc4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C25H20ClN3O4S/c26-17-7-9-19(10-8-17)27-24(31)22-13-23(30)29(25(34-22)28-18-4-2-1-3-5-18)14-16-6-11-20-21(12-16)33-15-32-20/h1-12,22H,13-15H2,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,27,20,22,19,23,28,31,12,25,33,26,21,4,18,29,30,13,10,15,8,24,17,7,9,11,16,34,32,14/E:(2,3)(4,5)(7,8)(9,10)/rA:34cCCCCCCNCNCOCCSCONCCCCCCClCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;s12;s8s13;s13;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;s9;s25;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20ClN3O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2057 |
Area: | 693.419 |
Solvation: | -5.12978 |
Coulombic: | -59.8237 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 493.963 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.95 |
LogP (Chemaxon): | 5.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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