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Chemical ID: 7212904

Cc1cc(n(n1)C)C(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnc(s4)C)C(=O)[O-]

Chemical ID:

7212904

Name [?]:

8-(2,5-dimethylpyrazol-3-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-carboxylate

SMILES [?]:

Cc1cc(n(n1)C)C(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnc(s4)C)C(=O)[O-]

InChi [?]:

InChI=1/C17H18N6O4S3/c1-7-4-10(22(3)21-7)13(24)18-11-14(25)23-12(16(26)27)9(5-28-15(11)23)6-29-17-20-19-8(2)30-17/h4,11,15H,5-6H2,1-3H3,(H,18,24)(H,26,27)/p-1

InChi Info:

AuxInfo=1/1/N:1,27,7,3,18,20,2,25,17,4,11,16,8,14,12,28,22,10,24,23,6,5,13,9,15,29,30,19,21,26/E:(26,27)/rA:30cCCCCNNCCONCCNCOCCCSCSCNNCSCCOO-/rB:s1;s2;d3;s4;d2s5;s5;s4;d8;s8;s10;s11;s12;s11s13;d14;s13;d16;s17;s12s18;s17;s20;s21;d22;s23;d24;s22s25;s25;s16;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇N₆O₄S_3-
All Atoms:	47
Heavy Atoms:	30
Chiral Atoms:	2

ZAP Information [?]

Total:	-30.4484
Area:	669.933
Solvation:	-47.1968
Coulombic:	-46.2701

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	465.553
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	0.57
LogP (Chemaxon):	-1.22

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value