Chemical ID: 7213542

Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)c4c(cccc4F)F)SC2)C(=O)[O-]
Chemical ID:
7213542
Name [?]:
7-(2,6-difluorobenzoyl)amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES [?]:
Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)c4c(cccc4F)F)SC2)C(=O)[O-]
InChi [?]:
InChI=1/C18H14F2N4O4S3/c1-7-22-23-18(31-7)30-6-8-5-29-16-12(15(26)24(16)13(8)17(27)28)21-14(25)11-9(19)3-2-4-10(11)20/h2-4,12,16H,5-6H2,1H3,(H,21,25)(H,27,28)/p-1
InChi Info:
AuxInfo=1/1/N:1,22,21,23,28,8,2,9,20,24,19,13,10,17,14,12,29,5,26,25,16,3,4,11,18,15,30,31,27,7,6/E:(3,4)(9,10)(19,20)(27,28)/rA:31cCCNNCSSCCCNCCCONCOCCCCCCFFSCCOO-/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;s20;s12;s9s27;s10;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13F2N4O4S3-
All Atoms:44
Heavy Atoms:31
Chiral Atoms:2
ZAP Information [?]
Total:-32.6076
Area:662.287
Solvation:-49.1648
Coulombic:-47.6916
Bond Count [?]
All:34
Single:25
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:483.515
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.16
LogP (Chemaxon):1.24

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Descriptor Annotations

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