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Chemical ID: 7176616

Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)C4CCCCC4)SC2)C(=O)O

Chemical ID:

7176616

Name [?]:

7-cyclohexylcarbonylamino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES [?]:

Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)C4CCCCC4)SC2)C(=O)O

InChi [?]:

InChI=1/C18H22N4O4S3/c1-9-20-21-18(29-9)28-8-11-7-27-16-12(15(24)22(16)13(11)17(25)26)19-14(23)10-5-3-2-4-6-10/h10,12,16H,2-8H2,1H3,(H,19,23)(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,22,21,23,20,24,26,8,2,19,9,13,10,17,14,12,27,5,16,3,4,11,18,15,28,29,25,7,6/E:(3,4)(5,6)(25,26)/rA:29cCCNNCSSCCCNCCCONCOCCCCCCSCCOO/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;s19;s20;s21;s22;s19s23;s12;s9s25;s10;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₂N₄O₄S₃
All Atoms:	51
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	11.6517
Area:	660.403
Solvation:	-4.8584
Coulombic:	-69.5975

Bond Count [?]

All:	32
Single:	26
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	454.59
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.52
LogP (Chemaxon):	1.11

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