Chemical ID: 5649483

CCOC(=O)C1=C(N=c2n(c(=O)c(=C(C)C)s2)C1c3ccccc3)C
Chemical ID:
5649483
Name [?]:
ethyl 8-isopropylidene-3-methyl-7-oxo-5-phenyl-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3-diene-4-carboxylate
SMILES [?]:
CCOC(=O)C1=C(N=c2n(c(=O)c(=C(C)C)s2)C1c3ccccc3)C
InChi [?]:
InChI=1/C19H20N2O3S/c1-5-24-18(23)14-12(4)20-19-21(17(22)16(25-19)11(2)3)15(14)13-9-7-6-8-10-13/h6-10,15H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,15,16,25,2,22,21,23,20,24,14,7,19,6,18,13,11,4,9,8,10,12,5,3,17/E:(2,3)(7,8)(9,10)/rA:25cCCOCOCCNCNCOCCCCSCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;s10;d11;s11;d13;s14;s14;s9s13;s6s10;s18;s19;d20;s21;d22;d19s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:11.0264
Area:523.428
Solvation:-2.05931
Coulombic:-44.541
Bond Count [?]
All:27
Single:19
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:356.44
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.12
LogP (Chemaxon):3.15

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Descriptor Annotations

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