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Chemical ID: 7221231

Cc1ccc(c(c1)C)C(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnc(s4)C)C(=O)[O-]

Chemical ID:

7221231

Name [?]:

8-(2,4-dimethylbenzoyl)amino-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 [?]:

Cc1ccc(c(c1)C)C(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnc(s4)C)C(=O)[O-]

InChi [?]:

InChI=1/C20H20N4O4S3/c1-9-4-5-13(10(2)6-9)16(25)21-14-17(26)24-15(19(27)28)12(7-29-18(14)24)8-30-20-23-22-11(3)31-20/h4-6,14,18H,7-8H2,1-3H3,(H,21,25)(H,27,28)/p-1

InChi Info:

AuxInfo=1/1/N:1,8,28,3,4,7,19,21,2,6,26,18,5,12,17,9,15,13,29,23,11,25,24,14,10,16,30,31,20,22,27/E:(27,28)/rA:31cCCCCCCCCCONCCNCOCCCSCSCNNCSCCOO-/rB:s1;s2;d3;s4;d5;d2s6;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:	C₂₀H₁₉N₄O₄S_3-
All Atoms:	50
Heavy Atoms:	31
Chiral Atoms:	2

ZAP Information [?]

Total:	-29.3214
Area:	685.883
Solvation:	-46.4685
Coulombic:	-43.7207

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	475.587
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.72
LogP (Chemaxon):	1.9

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