Chemical ID: 4629343

CCOC(=O)c1c2c(c(s1)C)C(=O)NC(N2)c3ccc(cc3)Cl
Chemical ID:
4629343
Name [?]:
ethyl 3-(4-chlorophenyl)-7-methyl-5-oxo-8-thia-2,4-diazabicyclo[4.3.0]nona-6,9-diene-9-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(c(s1)C)C(=O)NC(N2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C16H15ClN2O3S/c1-3-22-16(21)13-12-11(8(2)23-13)15(20)19-14(18-12)9-4-6-10(17)7-5-9/h4-7,14,18H,3H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,11,2,18,22,19,21,9,17,20,8,7,6,15,12,4,23,16,14,13,5,3,10/E:(4,5)(6,7)/rA:23cCCOCOCCCCSCCONCNCCCCCCCl/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s8;d12;s12;s14;s7s15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H15ClN2O3S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:10.7359
Area:534.934
Solvation:-2.63748
Coulombic:-54.307
Bond Count [?]
All:25
Single:18
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:350.821
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.91
LogP (Chemaxon):2.92

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