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Chemical ID: 5945760

CCOCCCN(Cc1nc(cs1)C(=O)OCC)C(=O)c2ccc(cc2)[N+](=O)[O-]

Chemical ID:

5945760

Name [?]:

ethyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)-amino]methyl]thiazole-4-carboxylate

SMILES [?]:

CCOCCCN(Cc1nc(cs1)C(=O)OCC)C(=O)c2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H23N3O6S/c1-3-27-11-5-10-21(12-17-20-16(13-29-17)19(24)28-4-2)18(23)14-6-8-15(9-7-14)22(25)26/h6-9,13H,3-5,10-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,2,17,5,22,26,23,25,6,4,8,12,21,24,11,9,19,14,10,7,27,20,15,28,29,3,16,13/E:(6,7)(8,9)(25,26)/CRV:22.5/rA:29nCCOCCCNCCNCCSCOOCCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;s9s12;s11;d14;s14;s16;s17;s7;d19;s19;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃N₃O₆S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.34741
Area:	680.447
Solvation:	-10.6638
Coulombic:	-61.7317

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	421.469
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.53
LogP (Chemaxon):	2.05

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