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Chemical ID: 6216599

c1cc(cc(c1)NC(=O)c2ccc(cc2)[N+](=O)[O-])c3csc(n3)NC(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

6216599

Name [?]:

4-nitro-N-[3-[2-(4-nitrobenzoyl)aminothiazol-4-yl]phenyl]-benzamide

SMILES [?]:

c1cc(cc(c1)NC(=O)c2ccc(cc2)[N+](=O)[O-])c3csc(n3)NC(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H15N5O6S/c29-21(14-4-8-18(9-5-14)27(31)32)24-17-3-1-2-16(12-17)20-13-35-23(25-20)26-22(30)15-6-10-19(11-7-15)28(33)34/h1-13H,(H,24,29)(H,25,26,30)

InChi Info:

AuxInfo=1/1/N:1,2,6,11,15,28,32,12,14,29,31,4,20,10,27,3,5,13,30,19,8,25,22,7,23,24,16,33,9,26,17,18,34,35,21/E:(4,5)(6,7)(8,9)(10,11)(31,32)(33,34)/CRV:27.5,28.5/rA:35nCCCCCCNCOCCCCCCN+OO-CCSCNNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;d16;s16;s3;d19;s20;s21;s19d22;s22;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₅N₅O₆S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	2.89393
Area:	733.998
Solvation:	-15.456
Coulombic:	-70.7726

Bond Count [?]

All:	38
Single:	23
Double:	15
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	489.461
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	4.34
LogP (Chemaxon):	5.41

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

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Chemical Mix	Source	External ID	Descriptor	Value