Chemical ID: 6839569

CCOC(=O)c1c(c2c(s1)ncn(c2=O)CC(=O)Nc3cc(ccc3Cl)C(F)(F)F)C
Chemical ID:
6839569
Name [?]:
ethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylmethyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2c(s1)ncn(c2=O)CC(=O)Nc3cc(ccc3Cl)C(F)(F)F)C
InChi [?]:
InChI=1/C19H15ClF3N3O4S/c1-3-30-18(29)15-9(2)14-16(31-15)24-8-26(17(14)28)7-13(27)25-12-6-10(19(21,22)23)4-5-11(12)20/h4-6,8H,3,7H2,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,31,2,23,24,21,16,12,7,22,25,20,17,8,6,9,14,4,27,26,28,29,30,11,19,13,18,15,5,3,10/E:(21,22,23)/rA:31nCCOCOCCCCSNCNCOCCONCCCCCCClCFFFC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s22;s27;s27;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15ClF3N3O4S
All Atoms:46
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.519
Area:652.794
Solvation:-4.80083
Coulombic:-79.9341
Bond Count [?]
All:33
Single:24
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:473.854
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.57
LogP (Chemaxon):2.9

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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