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Chemical ID: 7221220

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

Chemical ID:

7221220

Name [?]:

7-(4-cyanobenzoyl)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)C#N)SC2)C(=O)[O-]

InChi [?]:

InChI=1/C19H15N5O4S3/c1-9-22-23-19(31-9)30-8-12-7-29-17-13(16(26)24(17)14(12)18(27)28)21-15(25)11-4-2-10(6-20)3-5-11/h2-5,13,17H,7-8H2,1H3,(H,21,25)(H,27,28)/p-1

InChi Info:

AuxInfo=1/1/N:1,21,23,20,24,25,28,8,2,22,19,9,13,10,17,14,12,29,5,26,16,3,4,11,18,15,30,31,27,7,6/E:(2,3)(4,5)(27,28)/rA:31cCCNNCSSCCCNCCCONCOCCCCCCCNSCCOO-/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;t25;s12;s9s27;s10;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₄N₅O₄S_3-
All Atoms:	45
Heavy Atoms:	31
Chiral Atoms:	2

ZAP Information [?]

Total:	-29.4443
Area:	691.245
Solvation:	-46.7254
Coulombic:	-46.6452

Bond Count [?]

All:	34
Single:	24
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	472.544
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	1.57
LogP (Chemaxon):	0.78

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