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Chemical ID: 7222192

Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)C(C)Cn4cc(cn4)Cl)SC2)C(=O)[O-]

Chemical ID:

7222192

Name [?]:

7-[3-(4-chloropyrazol-1-yl)-2-methyl-propanoyl]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)C(C)Cn4cc(cn4)Cl)SC2)C(=O)[O-]

InChi [?]:

InChI=1/C18H19ClN6O4S3/c1-8(4-24-5-11(19)3-20-24)14(26)21-12-15(27)25-13(17(28)29)10(6-30-16(12)25)7-31-18-23-22-9(2)32-18/h3,5,8,12,16H,4,6-7H2,1-2H3,(H,21,26)(H,28,29)/p-1

InChi Info:

AuxInfo=1/1/N:20,1,25,21,23,29,8,19,2,9,24,13,10,17,14,12,30,5,27,26,16,3,4,22,11,18,15,31,32,28,7,6/E:(28,29)/rA:32cCCNNCSSCCCNCCCONCOCCCNCCCNClSCCOO-/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;s19;s19;s21;s22;d23;s24;s22d25;s24;s12;s9s28;s10;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈ClN₆O₄S_3-
All Atoms:	50
Heavy Atoms:	32
Chiral Atoms:	3

ZAP Information [?]

Total:	-29.3837
Area:	744.109
Solvation:	-47.9864
Coulombic:	-44.7493

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	514.024
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.18
LogP (Chemaxon):	0.53

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