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Chemical ID: 6263813

c1cc(cc(c1)[N+](=O)[O-])c2csc(n2)NC(=O)c3ccc4c(c3)OCCO4

Chemical ID:

6263813

Name [?]:

N-[4-(3-nitrophenyl)thiazol-2-yl]-2,5-dioxabicyclo[4.4.0]deca-7,9,11-triene-8-carboxamide

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])c2csc(n2)NC(=O)c3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C18H13N3O5S/c22-17(12-4-5-15-16(9-12)26-7-6-25-15)20-18-19-14(10-27-18)11-2-1-3-13(8-11)21(23)24/h1-5,8-10H,6-7H2,(H,19,20,22)

InChi Info:

AuxInfo=1/1/N:1,2,6,19,20,26,25,4,23,11,3,18,5,10,21,22,16,13,14,15,7,17,8,9,27,24,12/E:(23,24)/CRV:21.5/rA:27nCCCCCCN+OO-CCSCNNCOCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s11;s12;s10d13;s13;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s25;s21s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₃N₃O₅S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	5.1752
Area:	584.731
Solvation:	-9.44307
Coulombic:	-54.8829

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	383.379
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.22
LogP (Chemaxon):	3.72

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value