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Chemical ID: 6277012

CCOc1ccc2c(c1)sc(=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])n2CC#C

Chemical ID:

6277012

Name [?]:

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

SMILES [?]:

CCOc1ccc2c(c1)sc(=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])n2CC#C

InChi [?]:

InChI=1/C21H17N3O4S/c1-3-13-23-18-11-10-17(28-4-2)14-19(18)29-21(23)22-20(25)12-7-15-5-8-16(9-6-15)24(26)27/h1,5-12,14H,4,13H2,2H3

InChi Info:

AuxInfo=1/0/N:29,1,28,2,18,22,16,19,21,5,6,15,27,9,17,20,4,7,8,13,11,12,26,23,14,24,25,3,10/E:(5,6)(8,9)(26,27)/CRV:24.5/rA:29nCCOCCCCCCSCNCOCCCCCCCCN+OO-NCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;w11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s7s11;s26;s27;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇N₃O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	7.03405
Area:	631.154
Solvation:	-8.74479
Coulombic:	-45.6771

Bond Count [?]

All:	31
Single:	20
Double:	10
Rotors:	7
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	407.444
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.49
LogP (Chemaxon):	5.53

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