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Chemical ID: 7213854

Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)c4ccn(n4)C(F)F)SC2)C(=O)[O-]

Chemical ID:

7213854

Name [?]:

7-[1-(difluoromethyl)pyrazol-3-yl]carbonylamino-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)c4ccn(n4)C(F)F)SC2)C(=O)[O-]

InChi [?]:

InChI=1/C16H14F2N6O4S3/c1-6-20-21-16(31-6)30-5-7-4-29-13-9(12(26)24(13)10(7)14(27)28)19-11(25)8-2-3-23(22-8)15(17)18/h2-3,9,13,15H,4-5H2,1H3,(H,19,25)(H,27,28)/p-1

InChi Info:

AuxInfo=1/1/N:1,20,21,28,8,2,9,19,13,10,17,14,12,29,24,5,25,26,16,3,4,23,22,11,18,15,30,31,27,7,6/E:(17,18)(27,28)/rA:31cCCNNCSSCCCNCCCONCOCCCNNCFFSCCOO-/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;s19;d20;s21;d19s22;s22;s24;s24;s12;s9s27;s10;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃F₂N₆O₄S_3-
All Atoms:	44
Heavy Atoms:	31
Chiral Atoms:	2

ZAP Information [?]

Total:	-32.7211
Area:	670.118
Solvation:	-49.4741
Coulombic:	-56.9019

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	487.507
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.05
LogP (Chemaxon):	0.49

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