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Chemical ID: 6275856

Chemical ID:

6275856

Name [?]:

4-ethoxy-N-(3-prop-2-ynylbenzothiazol-2-ylidene)-benzamide

SMILES [?]:

CCOc1ccc(cc1)C(=O)N=c2n(c3ccccc3s2)CC#C

InChi [?]:

InChI=1/C19H16N2O2S/c1-3-13-21-16-7-5-6-8-17(16)24-19(21)20-18(22)14-9-11-15(12-10-14)23-4-2/h1,5-12H,4,13H2,2H3

InChi Info:

AuxInfo=1/0/N:24,1,23,2,17,18,16,19,6,8,5,9,22,7,4,15,20,10,13,12,14,11,3,21/E:(9,10)(11,12)/rA:24nCCOCCCCCCCONCNCCCCCCSCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;w12;s13;s14;s15;d16;s17;d18;d15s19;s13s20;s14;s22;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆N₂O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.87298
Area:	530.688
Solvation:	-3.39422
Coulombic:	-34.5035

Bond Count [?]

All:	26
Single:	17
Double:	8
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	336.409
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.45
LogP (Chemaxon):	4.99

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