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Chemical ID: 6283403

Cn1c2c(cccc2Cl)sc1=NC(=O)C=Cc3cccc(c3)[N+](=O)[O-]

Chemical ID:

6283403

Name [?]:

N-(4-chloro-3-methyl-benzothiazol-2-ylidene)-3-(3-nitrophenyl)-prop-2-enamide

SMILES [?]:

Cn1c2c(cccc2Cl)sc1=NC(=O)C=Cc3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H12ClN3O3S/c1-20-16-13(18)6-3-7-14(16)25-17(20)19-15(22)9-8-11-4-2-5-12(10-11)21(23)24/h2-10H,1H3

InChi Info:

AuxInfo=1/0/N:1,19,6,18,20,7,5,16,15,22,17,21,8,4,13,3,11,9,12,2,23,14,24,25,10/E:(23,24)/CRV:21.5/rA:25nCNCCCCCCClSCNCOCCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s4;s2s10;w11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₂ClN₃O₃S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	5.97962
Area:	536.701
Solvation:	-7.4379
Coulombic:	-37.5142

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	373.814
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.51
LogP (Chemaxon):	5.68

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