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Chemical ID: 6597924

COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2nc(cs2)c3ccccc3Cl

Chemical ID:

6597924

Name [?]:

methyl 3-[[4-(2-chlorophenyl)thiazol-2-yl]carbamoyl]-5-nitro-benzoate

SMILES [?]:

COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2nc(cs2)c3ccccc3Cl

InChi [?]:

InChI=1/C18H12ClN3O5S/c1-27-17(24)11-6-10(7-12(8-11)22(25)26)16(23)21-18-20-15(9-28-18)13-4-2-3-5-14(13)19/h2-9H,1H3,(H,20,21,23)

InChi Info:

AuxInfo=1/1/N:1,24,25,23,26,6,8,10,20,7,5,9,22,27,19,14,3,17,28,18,16,11,15,4,12,13,2,21/E:(25,26)/CRV:22.5/rA:28nCOCOCCCCCCN+OO-CONCNCCSCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;s7;d14;s14;s16;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₂ClN₃O₅S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.06795
Area:	625.948
Solvation:	-9.58074
Coulombic:	-56.236

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	417.824
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.16
LogP (Chemaxon):	4.46

Name Annotations

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

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