Chemical ID: 7160771

CCn1cc(c(n1)C)C(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnc(s4)C)C(=O)O
Chemical ID:
7160771
Name [?]:
8-(1-ethyl-3-methyl-pyrazol-4-yl)carbonylamino-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILES [?]:
CCn1cc(c(n1)C)C(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnc(s4)C)C(=O)O
InChi [?]:
InChI=1/C18H20N6O4S3/c1-4-23-5-11(8(2)22-23)14(25)19-12-15(26)24-13(17(27)28)10(6-29-16(12)24)7-30-18-21-20-9(3)31-18/h5,12,16H,4,6-7H2,1-3H3,(H,19,25)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,8,28,2,4,19,21,6,26,18,5,12,17,9,15,13,29,23,11,25,24,7,3,14,10,16,30,31,20,22,27/E:(27,28)/rA:31cCCNCCCNCCONCCNCOCCCSCSCNNCSCCOO/rB:s1;s2;s3;d4;s5;s3d6;s6;s5;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s21;s22;d23;s24;d25;s23s26;s26;s17;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H20N6O4S3
All Atoms:51
Heavy Atoms:31
Chiral Atoms:2
ZAP Information [?]
Total:11.9621
Area:708.616
Solvation:-5.75331
Coulombic:-72.8522
Bond Count [?]
All:34
Single:26
Double:8
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:480.587
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:1.38
LogP (Chemaxon):-0.66

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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