Chemical ID: 6761442

CCOC(=O)c1c(c2c(s1)ncn(c2=O)CC(=O)Nc3cc(ccc3C)Cl)C
Chemical ID:
6761442
Name [?]:
ethyl 3-[(5-chloro-2-methyl-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(ccc3C)Cl)C
InChi [?]:
InChI=1/C19H18ClN3O4S/c1-4-27-19(26)16-11(3)15-17(28-16)21-9-23(18(15)25)8-14(24)22-13-7-12(20)6-5-10(13)2/h5-7,9H,4,8H2,1-3H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,26,28,2,24,23,21,16,12,25,7,22,20,17,8,6,9,14,4,27,11,19,13,18,15,5,3,10/rA:28nCCOCOCCCCSNCNCOCCONCCCCCCCClC/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;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18ClN3O4S
All Atoms:46
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.5951
Area:630.626
Solvation:-4.17056
Coulombic:-61.5324
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:419.883
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.87
LogP (Chemaxon):2.48

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Descriptor Annotations

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