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Chemical ID: 6004442

Cc1ccc(cc1)c2nnc(s2)NC(=O)C(C)NC(=O)c3ccc(c(c3)[N+](=O)[O-])C

Chemical ID:

6004442

Name [?]:

4-methyl-3-nitro-N-[1-[[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]benzamide

SMILES [?]:

Cc1ccc(cc1)c2nnc(s2)NC(=O)C(C)NC(=O)c3ccc(c(c3)[N+](=O)[O-])C

InChi [?]:

InChI=1/C20H19N5O4S/c1-11-4-7-14(8-5-11)19-23-24-20(30-19)22-17(26)13(3)21-18(27)15-9-6-12(2)16(10-15)25(28)29/h4-10,13H,1-3H3,(H,21,27)(H,22,24,26)

InChi Info:

AuxInfo=1/1/N:1,30,17,3,7,23,4,6,22,26,2,24,16,5,21,25,14,19,8,11,18,13,9,10,27,15,20,28,29,12/E:(4,5)(7,8)(28,29)/CRV:25.5/rA:30cCCCCCCCCNNCSNCOCCNCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s16;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉N₅O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	7.99365
Area:	668.544
Solvation:	-8.71996
Coulombic:	-59.5887

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	425.462
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.31
LogP (Chemaxon):	3.67

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