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Chemical ID: 6761442
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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