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Chemical ID: 6276616

C#CCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])S(=O)(=O)N

Chemical ID:

6276616

Name [?]:

3-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-benzothiazol-2-ylidene)-prop-2-enamide

SMILES [?]:

C#CCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])S(=O)(=O)N

InChi [?]:

InChI=1/C19H14N4O5S2/c1-2-11-22-16-9-8-15(30(20,27)28)12-17(16)29-19(22)21-18(24)10-5-13-3-6-14(7-4-13)23(25)26/h1,3-10,12H,11H2,(H2,20,27,28)

InChi Info:

AuxInfo=1/1/N:1,2,19,23,17,20,22,7,6,16,3,9,18,21,8,5,10,14,12,30,13,4,24,15,25,26,28,29,11,27/E:(3,4)(6,7)(25,26)(27,28)/CRV:23.5,30.6/rA:30nCCCNCCCCCCSCNCOCCCCCCCCN+OO-SOON/rB:t1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s8;d27;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₄N₄O₅S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.29179
Area:	617.999
Solvation:	-9.1582
Coulombic:	-52.7833

Bond Count [?]

All:	32
Single:	19
Double:	12
Rotors:	6
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	442.47
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.61
LogP (Chemaxon):	4.07

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

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Chemical Mix	Source	External ID	Descriptor	Value