Chemical ID: 7128760

CCOC(=O)C1=C(N=c2n(c(=O)c(=CC(=O)OC)s2)C1c3ccc(cc3)Br)C
Chemical ID:
7128760
Name [?]:
ethyl 5-(4-bromophenyl)-8-(methoxycarbonylmethylene)-3-methyl-7-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3-diene-4-carboxylate
SMILES [?]:
CCOC(=O)C1=C(N=c2n(c(=O)c(=CC(=O)OC)s2)C1c3ccc(cc3)Br)C
InChi [?]:
InChI=1/C19H17BrN2O5S/c1-4-27-18(25)15-10(2)21-19-22(16(15)11-5-7-12(20)8-6-11)17(24)13(28-19)9-14(23)26-3/h5-9,16H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,18,2,22,26,23,25,14,7,21,24,13,15,6,20,11,4,9,27,8,10,16,12,5,17,3,19/E:(5,6)(7,8)/rA:28cCCOCOCCNCNCOCCCOOCSCCCCCCCBrC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;s10;d11;s11;w13;s14;d15;s15;s17;s9s13;s6s10;s20;s21;d22;s23;d24;d21s25;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H17BrN2O5S
All Atoms:45
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:10.5818
Area:584.198
Solvation:-4.0231
Coulombic:-59.9331
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:465.319
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.45
LogP (Chemaxon):2.93

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Descriptor Annotations

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