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Chemical ID: 7218784

Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)c4ccc(cc4)F)SC2)C(=O)[O-]

Chemical ID:

7218784

Name [?]:

7-(4-fluorobenzoyl)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)c4ccc(cc4)F)SC2)C(=O)[O-]

InChi [?]:

InChI=1/C18H15FN4O4S3/c1-8-21-22-18(30-8)29-7-10-6-28-16-12(15(25)23(16)13(10)17(26)27)20-14(24)9-2-4-11(19)5-3-9/h2-5,12,16H,6-7H2,1H3,(H,20,24)(H,26,27)/p-1

InChi Info:

AuxInfo=1/1/N:1,20,24,21,23,27,8,2,19,9,22,13,10,17,14,12,28,5,25,16,3,4,11,18,15,29,30,26,7,6/E:(2,3)(4,5)(26,27)/rA:30cCCNNCSSCCCNCCCONCOCCCCCCFSCCOO-/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s12;s9s26;s10;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄FN₄O₄S_3-
All Atoms:	44
Heavy Atoms:	30
Chiral Atoms:	2

ZAP Information [?]

Total:	-30.7245
Area:	655.586
Solvation:	-47.1142
Coulombic:	-46.8368

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	465.525
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.0
LogP (Chemaxon):	1.1

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value