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Chemical ID: 6001370

CCCCN(CC(=O)Nc1ncc(s1)C)C(=O)c2ccc(cc2Cl)[N+](=O)[O-]

Chemical ID:

6001370

Name [?]:

N-butyl-2-chloro-N-[(5-methylthiazol-2-yl)carbamoylmethyl]-4-nitro-benzamide

SMILES [?]:

CCCCN(CC(=O)Nc1ncc(s1)C)C(=O)c2ccc(cc2Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H19ClN4O4S/c1-3-4-7-21(10-15(23)20-17-19-9-11(2)27-17)16(24)13-6-5-12(22(25)26)8-14(13)18/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,19,20,23)

InChi Info:

AuxInfo=1/1/N:1,15,2,3,20,19,4,22,12,6,13,21,18,23,7,16,10,24,11,9,5,25,8,17,26,27,14/E:(25,26)/CRV:22.5/rA:27nCCCCNCCONCNCCSCCOCCCCCCClN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s13;s5;d16;s16;s18;d19;s20;d21;d18s22;s23;s21;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉ClN₄O₄S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	6.03042
Area:	632.293
Solvation:	-9.77689
Coulombic:	-52.5502

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	410.876
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.47
LogP (Chemaxon):	3.21

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