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Chemical ID: 7359591

CCc1nnc(s1)NC(=O)C(C(C)C)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-]

Chemical ID:

7359591

Name [?]:

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

SMILES [?]:

CCc1nnc(s1)NC(=O)C(C(C)C)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C16H18ClN5O4S/c1-4-12-20-21-16(27-12)19-15(24)13(8(2)3)18-14(23)10-7-9(22(25)26)5-6-11(10)17/h5-8,13H,4H2,1-3H3,(H,18,23)(H,19,21,24)

InChi Info:

AuxInfo=1/1/N:1,13,14,2,21,22,19,12,20,18,23,3,11,16,9,6,24,15,8,4,5,25,17,10,26,27,7/E:(2,3)(25,26)/CRV:22.5/rA:27cCCCNNCSNCOCCCCNCOCCCCCCClN+OO-/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;s12;s12;s11;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s20;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈ClN₅O₄S
All Atoms:	45
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	5.94167
Area:	620.861
Solvation:	-9.57985
Coulombic:	-56.1039

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	411.864
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.5
LogP (Chemaxon):	2.74

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