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Chemical ID: 3965904

CN(C)CCn1c(nnn1)SCC2=C(N3C(C(C3=O)NC(=O)Cc4csc(n4)N)SC2)C(=O)O

Chemical ID:

3965904

Name [?]:

7-[2-(2-aminothiazol-4-yl)acetyl]amino-3-[[1-(2-dimethylaminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES [?]:

CN(C)CCn1c(nnn1)SCC2=C(N3C(C(C3=O)NC(=O)Cc4csc(n4)N)SC2)C(=O)O

InChi [?]:

InChI=1/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,3,4,5,23,31,12,25,13,24,21,17,14,18,16,32,27,7,29,28,20,8,9,10,2,6,15,22,19,33,34,30,26,11/E:(1,2)(30,31)/rA:34cCNCCCNCNNNSCCCNCCCONCOCCCSCNNSCCOO/rB:s1;s2;s2;s4;s5;s6;d7;s8;s6d9;s7;s11;s12;d13;s14;s15;s16;s15s17;d18;s17;s20;d21;s21;s23;d24;s25;s26;s24d27;s27;s16;s13s30;s14;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃N₉O₄S₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	12.1685
Area:	761.961
Solvation:	-6.88052
Coulombic:	-95.2778

Bond Count [?]

All:	37
Single:	29
Double:	8
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	525.631
H-Bond Donors:	4
H-Bond Acceptors:	8
XLogP:	-2.07
LogP (Chemaxon):	-4.59

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